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ASINEX-ZINC00150114

 MMsINC code: MMs00082851
Type: Neutral
Formula: C15H19N3O
SMILES:   O(C(C)C)c1ccc(Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C15H19N3O/c1-10(2)19-14-7-5-13(6-8-14)18-15-16-11(3)9-12(4)17-15/h5-10H,1-4H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -3.84138  SlogP: 3.62424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529698  Sterimol/B1: 2.02287  Sterimol/B2: 2.52564  Sterimol/B3: 4.23336
  Sterimol/B4: 7.61794  Sterimol/L: 15.9255 
 
 Surface and Volume Properties
  Accessible surface: 528.273  Positive charged surface: 356.971  Negative charged surface: 171.301  Volume: 265.75
  Hydrophobic surface: 435.415  Hydrophilic surface: 92.858
 
 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.