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ENAMINE-ZINC03357281

 MMsINC code: MMs01393573
Type: Neutral
Formula: C18H15N3O2
SMILES:   O=C(Nc1c2c(nccc2)ccc1)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C18H15N3O2/c1-12(22)20-14-6-2-5-13(11-14)18(23)21-17-9-3-8-16-15(17)7-4-10-19-16/h2-11H,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -4.15286  SlogP: 3.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143881  Sterimol/B1: 2.54582  Sterimol/B2: 3.16707  Sterimol/B3: 3.72051
  Sterimol/B4: 6.82251  Sterimol/L: 17.3069 
 
 Surface and Volume Properties
  Accessible surface: 554.335  Positive charged surface: 322.667  Negative charged surface: 225.932  Volume: 288.625
  Hydrophobic surface: 450.539  Hydrophilic surface: 103.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.