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COMGENEX-ZINC06773742

 MMsINC code: MMs01205693
Type: Neutral
Formula: C17H23N4+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)C1CC1)CC
InChI:   InChI=1/C17H22N4/c1-2-20-9-11-21(12-10-20)17-14-5-3-4-6-15(14)18-16(19-17)13-7-8-13/h3-6,13H,2,7-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -3.01643  SlogP: 1.232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646487  Sterimol/B1: 3.1637  Sterimol/B2: 3.78458  Sterimol/B3: 5.01411
  Sterimol/B4: 6.90535  Sterimol/L: 15.7365 
 
 Surface and Volume Properties
  Accessible surface: 552.558  Positive charged surface: 406.441  Negative charged surface: 141.165  Volume: 298.75
  Hydrophobic surface: 428.741  Hydrophilic surface: 123.817
 
 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


MMs01205694
COMGENEX-ZINC06773742