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ASINEX-ZINC00178671

 MMsINC code: MMs00085664
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1ccc(cc1)C(=O)CN1c2c(N3CCCN=C13)cccc2
InChI:   InChI=1/C18H17N3O2/c22-14-8-6-13(7-9-14)17(23)12-21-16-5-2-1-4-15(16)20-11-3-10-19-18(20)21/h1-2,4-9,22H,3,10-12H2

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Potential Energy
Epot(MMFF94)=73.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.57725  SlogP: 2.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078549  Sterimol/B1: 2.94101  Sterimol/B2: 3.61936  Sterimol/B3: 3.7545
  Sterimol/B4: 8.81434  Sterimol/L: 15.1232 
 
 Surface and Volume Properties
  Accessible surface: 547.972  Positive charged surface: 354.863  Negative charged surface: 193.109  Volume: 295.25
  Hydrophobic surface: 449.751  Hydrophilic surface: 98.221
 
 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.