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CHEMBRIDGE-ZINC01802817

 MMsINC code: MMs00698291
Type: Neutral
Formula: C18H27N2+
SMILES:   [NH2+](CCCc1c2c([nH]c1C)cccc2)C1CCCCC1
InChI:   InChI=1/C18H26N2/c1-14-16(17-10-5-6-12-18(17)20-14)11-7-13-19-15-8-3-2-4-9-15/h5-6,10,12,15,19-20H,2-4,7-9,11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.428 g/mol  logS: -3.43866  SlogP: 3.30499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542476  Sterimol/B1: 2.09119  Sterimol/B2: 3.00935  Sterimol/B3: 3.78897
  Sterimol/B4: 8.54951  Sterimol/L: 17.0104 
 
 Surface and Volume Properties
  Accessible surface: 571.343  Positive charged surface: 421.964  Negative charged surface: 144.909  Volume: 303
  Hydrophobic surface: 518.489  Hydrophilic surface: 52.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00698292
CHEMBRIDGE-ZINC01802817