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CHEMDIV-ZINC06797179

 MMsINC code: MMs01025666
Type: Neutral
Formula: C17H18N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC1CCCC1
InChI:   InChI=1/C17H18N4O2/c22-15(19-12-5-1-2-6-12)11-21-16-13(7-3-9-18-16)20-10-4-8-14(20)17(21)23/h3-4,7-10,12H,1-2,5-6,11H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -2.099  SlogP: 1.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517411  Sterimol/B1: 2.62901  Sterimol/B2: 3.03709  Sterimol/B3: 3.93878
  Sterimol/B4: 8.36248  Sterimol/L: 15.3056 
 
 Surface and Volume Properties
  Accessible surface: 553.661  Positive charged surface: 358.169  Negative charged surface: 195.492  Volume: 295.875
  Hydrophobic surface: 447.853  Hydrophilic surface: 105.808
 
 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.