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ASINEX-ZINC02061508

 MMsINC code: MMs00262075
Type: Neutral
Formula: C24H25N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)C\C=C\c1ccccc1
InChI:   InChI=1/C24H24N6/c1-3-8-20(9-4-1)10-7-13-28-14-16-29(17-15-28)23-22-18-27-30(24(22)26-19-25-23)21-11-5-2-6-12-21/h1-12,18-19H,13-17H2/p+1/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.506 g/mol  logS: -5.58756  SlogP: 2.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369775  Sterimol/B1: 3.13478  Sterimol/B2: 3.36733  Sterimol/B3: 4.51025
  Sterimol/B4: 7.99019  Sterimol/L: 21.0447 
 
 Surface and Volume Properties
  Accessible surface: 702.079  Positive charged surface: 480.839  Negative charged surface: 216.428  Volume: 405.75
  Hydrophobic surface: 598.817  Hydrophilic surface: 103.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00262076
ASINEX-ZINC02061508