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ASINEX-ZINC03899656

 MMsINC code: MMs00292833
Type: Neutral
Formula: C17H20N4O
SMILES:   OC(c1ccccc1)(c1nccn1CC)c1nccn1CC
InChI:   InChI=1/C17H20N4O/c1-3-20-12-10-18-15(20)17(22,14-8-6-5-7-9-14)16-19-11-13-21(16)4-2/h5-13,22H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -2.00622  SlogP: 3.2479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340609  Sterimol/B1: 3.03092  Sterimol/B2: 4.56378  Sterimol/B3: 6.14629
  Sterimol/B4: 6.80044  Sterimol/L: 12.2094 
 
 Surface and Volume Properties
  Accessible surface: 520.885  Positive charged surface: 373.935  Negative charged surface: 146.95  Volume: 296.375
  Hydrophobic surface: 425.693  Hydrophilic surface: 95.192
 
 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.