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COMGENEX-ZINC06836538

 MMsINC code: MMs01215125
Type: Neutral
Formula: C17H23N4+
SMILES:   [NH2+]1CCN(CC1)c1nc(nc(C)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C17H22N4/c1-12-5-4-6-15(11-12)16-19-14(3)13(2)17(20-16)21-9-7-18-8-10-21/h4-6,11,18H,7-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -4.05124  SlogP: 1.45226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441144  Sterimol/B1: 3.32522  Sterimol/B2: 3.57195  Sterimol/B3: 5.30203
  Sterimol/B4: 5.71061  Sterimol/L: 15.5023 
 
 Surface and Volume Properties
  Accessible surface: 549.852  Positive charged surface: 405.503  Negative charged surface: 138.312  Volume: 302.5
  Hydrophobic surface: 463.976  Hydrophilic surface: 85.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01215126
COMGENEX-ZINC06836538