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ASINEX-ZINC04857072

 MMsINC code: MMs00385763
Type: Neutral
Formula: C20H25N6+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C20H24N6/c1-3-7-18(8-4-1)11-12-26-20(21-22-23-26)17-24-13-15-25(16-14-24)19-9-5-2-6-10-19/h1-10H,11-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.462 g/mol  logS: -2.60831  SlogP: 1.35367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579463  Sterimol/B1: 2.87959  Sterimol/B2: 3.90748  Sterimol/B3: 4.2542
  Sterimol/B4: 8.0767  Sterimol/L: 19.8241 
 
 Surface and Volume Properties
  Accessible surface: 646.775  Positive charged surface: 400.776  Negative charged surface: 211.422  Volume: 360.625
  Hydrophobic surface: 579.976  Hydrophilic surface: 66.799
 
 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


MMs00385764
ASINEX-ZINC04857072