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ASINEX-ZINC00111998

 MMsINC code: MMs00076742
Type: Neutral
Formula: C17H19N3O
SMILES:   O(C)c1ccc(-n2c(c3c(c2C)c(nnc3C)C)C)cc1
InChI:   InChI=1/C17H19N3O/c1-10-16-12(3)20(13(4)17(16)11(2)19-18-10)14-6-8-15(21-5)9-7-14/h6-9H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -3.46247  SlogP: 3.66278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659761  Sterimol/B1: 1.969  Sterimol/B2: 3.20674  Sterimol/B3: 3.65167
  Sterimol/B4: 7.70635  Sterimol/L: 15.1291 
 
 Surface and Volume Properties
  Accessible surface: 517.197  Positive charged surface: 328.84  Negative charged surface: 177.369  Volume: 284
  Hydrophobic surface: 461.445  Hydrophilic surface: 55.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.