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CHEMBRIDGE-ZINC04977808

 MMsINC code: MMs00816692
Type: Neutral
Formula: C17H23N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccn1)Cc1ccc(cc1)CC
InChI:   InChI=1/C17H22N4/c1-2-15-4-6-16(7-5-15)14-20-10-12-21(13-11-20)17-18-8-3-9-19-17/h3-9H,2,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -3.59627  SlogP: 1.21047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466659  Sterimol/B1: 3.29342  Sterimol/B2: 3.73567  Sterimol/B3: 4.18113
  Sterimol/B4: 4.8224  Sterimol/L: 18.8491 
 
 Surface and Volume Properties
  Accessible surface: 565.547  Positive charged surface: 448.472  Negative charged surface: 117.075  Volume: 302.75
  Hydrophobic surface: 485.524  Hydrophilic surface: 80.023
 
 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


MMs00816693
CHEMBRIDGE-ZINC04977808