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IBS-ZINC05206889

 MMsINC code: MMs01930212
Type: Neutral
Formula: C23H23N3O3
SMILES:   Oc1ccc(cc1)C1C2C(=NC(C)=C1C(=O)Nc1ncccc1)CC(CC2=O)C
InChI:   InChI=1/C23H23N3O3/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(27)9-7-15)20(14(2)25-17)23(29)26-19-5-3-4-10-24-19/h3-10,13,21-22,27H,11-12H2,1-2H3,(H,24,26,29)/t13-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -3.86285  SlogP: 3.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127655  Sterimol/B1: 3.07546  Sterimol/B2: 3.75063  Sterimol/B3: 4.87736
  Sterimol/B4: 8.11187  Sterimol/L: 16.3 
 
 Surface and Volume Properties
  Accessible surface: 629.123  Positive charged surface: 403.854  Negative charged surface: 225.268  Volume: 368.375
  Hydrophobic surface: 487.246  Hydrophilic surface: 141.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01930214
IBS-ZINC05206889


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IBS-ZINC05206889


MMs01930215
IBS-ZINC05206889