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COMGENEX-ZINC06753527

 MMsINC code: MMs01199671
Type: Neutral
Formula: C17H23N4+
SMILES:   [NH+]1(CCCC1)CCNc1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C17H22N4/c1-2-6-15-14(5-1)17(20-16(19-15)13-7-8-13)18-9-12-21-10-3-4-11-21/h1-2,5-6,13H,3-4,7-12H2,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -2.96181  SlogP: 1.5978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434805  Sterimol/B1: 2.56799  Sterimol/B2: 3.2343  Sterimol/B3: 3.37731
  Sterimol/B4: 9.63947  Sterimol/L: 15.7049 
 
 Surface and Volume Properties
  Accessible surface: 577.286  Positive charged surface: 426.328  Negative charged surface: 144.706  Volume: 299.5
  Hydrophobic surface: 464.895  Hydrophilic surface: 112.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01199672
COMGENEX-ZINC06753527