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ASINEX-ZINC00273344

 MMsINC code: MMs00105226
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(Nc1nc2c(n1Cc1ccc(cc1)C)cccc2)CC
InChI:   InChI=1/C18H19N3O/c1-3-17(22)20-18-19-15-6-4-5-7-16(15)21(18)12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.95337  SlogP: 4.00792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119581  Sterimol/B1: 2.79064  Sterimol/B2: 3.62951  Sterimol/B3: 4.47038
  Sterimol/B4: 8.97126  Sterimol/L: 13.7077 
 
 Surface and Volume Properties
  Accessible surface: 555.988  Positive charged surface: 340.567  Negative charged surface: 215.421  Volume: 298.25
  Hydrophobic surface: 466.862  Hydrophilic surface: 89.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.