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ASINEX-ZINC02360891

 MMsINC code: MMs00270171
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCNC(=O)CC)CCC
InChI:   InChI=1/C17H24N4O2/c1-4-6-17(23)19-12-7-8-14-13(11-12)20-15(21(14)3)9-10-18-16(22)5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.87358  SlogP: 2.73977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028409  Sterimol/B1: 2.56686  Sterimol/B2: 3.2908  Sterimol/B3: 3.7259
  Sterimol/B4: 7.91133  Sterimol/L: 20.0817 
 
 Surface and Volume Properties
  Accessible surface: 628.288  Positive charged surface: 464.677  Negative charged surface: 163.611  Volume: 322
  Hydrophobic surface: 469.807  Hydrophilic surface: 158.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.