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ASINEX-ZINC04941515

 MMsINC code: MMs00406745
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(CC(=O)Nc1cc2ncn(c2cc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C18H19N3O2/c1-3-21-12-19-16-10-14(6-9-17(16)21)20-18(22)11-23-15-7-4-13(2)5-8-15/h4-10,12H,3,11H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -4.54653  SlogP: 3.64852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190451  Sterimol/B1: 2.05165  Sterimol/B2: 3.95959  Sterimol/B3: 4.25928
  Sterimol/B4: 4.30903  Sterimol/L: 20.0861 
 
 Surface and Volume Properties
  Accessible surface: 595.101  Positive charged surface: 386.515  Negative charged surface: 208.585  Volume: 306.625
  Hydrophobic surface: 489.463  Hydrophilic surface: 105.638
 
 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.