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IBS-ZINC05206896

 MMsINC code: MMs01930221
Type: Neutral
Formula: C23H23N3O3
SMILES:   Oc1ccc(cc1)C1C2C(N=C(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/h3-11,13,20-22,27H,12H2,1-2H3,(H,24,26,29)/t13-,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -3.40797  SlogP: 3.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178653  Sterimol/B1: 3.58644  Sterimol/B2: 5.36737  Sterimol/B3: 5.52347
  Sterimol/B4: 5.74747  Sterimol/L: 16.3021 
 
 Surface and Volume Properties
  Accessible surface: 614.105  Positive charged surface: 411.894  Negative charged surface: 202.211  Volume: 369.125
  Hydrophobic surface: 448.937  Hydrophilic surface: 165.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01930222
IBS-ZINC05206896


MMs01930223
IBS-ZINC05206896