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ASINEX-ZINC04375495

 MMsINC code: MMs00328144
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1CCOc2c1cc(NC(=O)C1CCN(CC1)c1nccnc1)cc2
InChI:   InChI=1/C18H20N4O3/c23-18(21-14-1-2-15-16(11-14)25-10-9-24-15)13-3-7-22(8-4-13)17-12-19-5-6-20-17/h1-2,5-6,11-13H,3-4,7-10H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -1.66216  SlogP: 2.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038902  Sterimol/B1: 2.6615  Sterimol/B2: 3.06347  Sterimol/B3: 4.06783
  Sterimol/B4: 4.08274  Sterimol/L: 20.3742 
 
 Surface and Volume Properties
  Accessible surface: 593.295  Positive charged surface: 475.542  Negative charged surface: 117.753  Volume: 319.625
  Hydrophobic surface: 501.175  Hydrophilic surface: 92.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.