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CHEMBRIDGE-ZINC03680925

 MMsINC code: MMs00754120
Type: Ionized
Formula: C17H35N2+
SMILES:   [NH+](CCC=1C(CCCC=1C)(C)C)(CCN(C)C)CC
InChI:   InChI=1/C17H34N2/c1-7-19(14-13-18(5)6)12-10-16-15(2)9-8-11-17(16,3)4/h7-14H2,1-6H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.481 g/mol  logS: -3.01733  SlogP: 2.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086822  Sterimol/B1: 2.50003  Sterimol/B2: 2.57227  Sterimol/B3: 4.63884
  Sterimol/B4: 8.15044  Sterimol/L: 14.8497 
 
 Surface and Volume Properties
  Accessible surface: 569.472  Positive charged surface: 481.511  Negative charged surface: 87.9613  Volume: 326.125
  Hydrophobic surface: 502.467  Hydrophilic surface: 67.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00754118
CHEMBRIDGE-ZINC03680925