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OTAVA-ZINC05031009

 MMsINC code: MMs02587960
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1C(c2ccccc2)=C(NC(=O)C(C)C)N(N=C1C)c1ccc(cc1)CC
InChI:   InChI=1/C23H25N3O2/c1-5-17-11-13-19(14-12-17)26-22(24-23(28)15(2)3)20(21(27)16(4)25-26)18-9-7-6-8-10-18/h6-15H,5H2,1-4H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -6.07837  SlogP: 4.15497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118646  Sterimol/B1: 3.65399  Sterimol/B2: 4.12357  Sterimol/B3: 4.87057
  Sterimol/B4: 8.23129  Sterimol/L: 15.8795 
 
 Surface and Volume Properties
  Accessible surface: 642.11  Positive charged surface: 408.65  Negative charged surface: 233.46  Volume: 380
  Hydrophobic surface: 526.297  Hydrophilic surface: 115.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.