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IBS-ZINC05206899

 MMsINC code: MMs01930228
Type: Tautomer
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.677 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: 0.11287  Sterimol/B1: 2.99591  Sterimol/B2: 4.87936  Sterimol/B3: 5.02628
  Sterimol/B4: 7.27691  Sterimol/L: 17.0925 
 
 Surface and Volume Properties
  Accessible surface: 629.136  Positive charged surface: 428.65  Negative charged surface: 200.487  Volume: 369.625
  Hydrophobic surface: 503.73  Hydrophilic surface: 125.406
 
 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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Parent related molecule:


MMs01930224
IBS-ZINC05206899