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IBS-ZINC01245326

 MMsINC code: MMs01763587
Type: Neutral
Formula: C12H24N+
SMILES:   [N+]1(CCCCC1)(CC=C(C)C)CC
InChI:   InChI=1/C12H24N/c1-4-13(11-8-12(2)3)9-6-5-7-10-13/h8H,4-7,9-11H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -1.59644  SlogP: 2.9732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249094  Sterimol/B1: 2.51922  Sterimol/B2: 2.84898  Sterimol/B3: 4.08236
  Sterimol/B4: 7.53608  Sterimol/L: 10.7624 
 
 Surface and Volume Properties
  Accessible surface: 400.838  Positive charged surface: 312.968  Negative charged surface: 87.8708  Volume: 216
  Hydrophobic surface: 356.452  Hydrophilic surface: 44.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.