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ASINEX-ZINC00197642

 MMsINC code: MMs00090538
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(Nc1c(cc(cc1C)C)C)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H26N4O/c1-15-12-16(2)20(17(3)13-15)22-19(25)14-23-8-10-24(11-9-23)18-6-4-5-7-21-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -3.20343  SlogP: 2.76756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874469  Sterimol/B1: 2.46889  Sterimol/B2: 3.81982  Sterimol/B3: 4.90102
  Sterimol/B4: 6.43814  Sterimol/L: 18.956 
 
 Surface and Volume Properties
  Accessible surface: 635.394  Positive charged surface: 461.665  Negative charged surface: 173.729  Volume: 348.25
  Hydrophobic surface: 593.368  Hydrophilic surface: 42.026
 
 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


MMs00090539
ASINEX-ZINC00197642