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CHEMBRIDGE-ZINC04977888

 MMsINC code: MMs00816748
Type: Neutral
Formula: C17H23N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccn1)Cc1cc(ccc1C)C
InChI:   InChI=1/C17H22N4/c1-14-4-5-15(2)16(12-14)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -3.55497  SlogP: 1.26494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604543  Sterimol/B1: 2.17004  Sterimol/B2: 3.21632  Sterimol/B3: 3.76277
  Sterimol/B4: 7.51757  Sterimol/L: 16.3637 
 
 Surface and Volume Properties
  Accessible surface: 556.39  Positive charged surface: 430.154  Negative charged surface: 126.236  Volume: 301.625
  Hydrophobic surface: 504.321  Hydrophilic surface: 52.069
 
 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


MMs00816749
CHEMBRIDGE-ZINC04977888