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CHEMBRIDGE-ZINC04745752

 MMsINC code: MMs00782652
Type: Neutral
Formula: C18H27N3+2
SMILES:   [NH+]1(CCCC1)C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H25N3/c1-2-6-18-17(5-1)15(13-19-18)14-20-11-7-16(8-12-20)21-9-3-4-10-21/h1-2,5-6,13,16,19H,3-4,7-12,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.435 g/mol  logS: -2.5001  SlogP: 0.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825747  Sterimol/B1: 2.20791  Sterimol/B2: 2.48571  Sterimol/B3: 5.07215
  Sterimol/B4: 6.25253  Sterimol/L: 16.6409 
 
 Surface and Volume Properties
  Accessible surface: 558.799  Positive charged surface: 429.615  Negative charged surface: 126.147  Volume: 311.75
  Hydrophobic surface: 472.48  Hydrophilic surface: 86.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00782653
CHEMBRIDGE-ZINC04745752