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PUBCHEM-ZINC06272773

 MMsINC code: MMs03651651
Type: Ionized
Formula: C20H34N+
SMILES:   [NH3+]CCC(CC\C=C(/C=C/C=1C(CC=CC=1C)(C)C)\C)C
InChI:   InChI=1/C20H33N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h7-8,10-12,17H,6,9,13-15,21H2,1-5H3/p+1/b12-11+,16-8+/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.499 g/mol  logS: -6.40435  SlogP: 4.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572867  Sterimol/B1: 2.05892  Sterimol/B2: 3.70825  Sterimol/B3: 4.27771
  Sterimol/B4: 7.40587  Sterimol/L: 18.7463 
 
 Surface and Volume Properties
  Accessible surface: 636.283  Positive charged surface: 493.565  Negative charged surface: 142.718  Volume: 350.625
  Hydrophobic surface: 483.753  Hydrophilic surface: 152.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03651650
PUBCHEM-ZINC06272773