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ASINEX-ZINC04930514

 MMsINC code: MMs00404992
Type: Neutral
Formula: C19H22N4O
SMILES:   O(C)c1cc(N2CCN(CC2)c2nc(cc(C)c2C#N)C)ccc1
InChI:   InChI=1/C19H22N4O/c1-14-11-15(2)21-19(18(14)13-20)23-9-7-22(8-10-23)16-5-4-6-17(12-16)24-3/h4-6,11-12H,7-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.42462  SlogP: 2.90532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067099  Sterimol/B1: 2.57829  Sterimol/B2: 3.5392  Sterimol/B3: 4.68908
  Sterimol/B4: 6.75171  Sterimol/L: 17.6165 
 
 Surface and Volume Properties
  Accessible surface: 591.35  Positive charged surface: 418.275  Negative charged surface: 173.075  Volume: 324.375
  Hydrophobic surface: 500.559  Hydrophilic surface: 90.791
 
 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.