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CHEMBRIDGE-ZINC04978104

 MMsINC code: MMs00816918
Type: Ionized
Formula: C15H19N4O+
SMILES:   Oc1cc(ccc1)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H18N4O/c20-14-4-1-3-13(11-14)12-18-7-9-19(10-8-18)15-16-5-2-6-17-15/h1-6,11,20H,7-10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -2.24518  SlogP: 0.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060092  Sterimol/B1: 2.30185  Sterimol/B2: 3.8103  Sterimol/B3: 4.57673
  Sterimol/B4: 4.9451  Sterimol/L: 16.2463 
 
 Surface and Volume Properties
  Accessible surface: 519.902  Positive charged surface: 405.086  Negative charged surface: 114.816  Volume: 272.625
  Hydrophobic surface: 415.771  Hydrophilic surface: 104.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00816917
CHEMBRIDGE-ZINC04978104