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CHEMDIV-ZINC06937031

 MMsINC code: MMs01064972
Type: Neutral
Formula: C20H25N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n3CCCCc3nc12)Cc1ccccc1
InChI:   InChI=1/C20H24N6/c1-2-6-16(7-3-1)14-24-10-12-25(13-11-24)19-18-20(22-15-21-19)26-9-5-4-8-17(26)23-18/h1-3,6-7,15H,4-5,8-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.462 g/mol  logS: -3.81409  SlogP: 1.60047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456198  Sterimol/B1: 2.36451  Sterimol/B2: 3.367  Sterimol/B3: 4.0092
  Sterimol/B4: 8.30885  Sterimol/L: 17.616 
 
 Surface and Volume Properties
  Accessible surface: 627.654  Positive charged surface: 508.072  Negative charged surface: 119.582  Volume: 351.5
  Hydrophobic surface: 526.043  Hydrophilic surface: 101.611
 
 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


MMs01064973
CHEMDIV-ZINC06937031