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PUBCHEM-ZINC06293515

 MMsINC code: MMs03661080
Type: Ionized
Formula: C13H22N+
SMILES:   [NH2+](C(CC=C)C1CCCCC1)CC#C
InChI:   InChI=1/C13H21N/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h2-3,12-14H,1,5-11H2/p+1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.11771  SlogP: 1.70801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103829  Sterimol/B1: 2.097  Sterimol/B2: 2.5671  Sterimol/B3: 3.39722
  Sterimol/B4: 7.77901  Sterimol/L: 12.3408 
 
 Surface and Volume Properties
  Accessible surface: 452.844  Positive charged surface: 312.939  Negative charged surface: 139.905  Volume: 233.625
  Hydrophobic surface: 382.787  Hydrophilic surface: 70.057
 
 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:


MMs03661079
PUBCHEM-ZINC06293515