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PUBCHEM-ZINC06706932

 MMsINC code: MMs03843764
Type: Ionized
Formula: C14H30N+
SMILES:   [NH2+]1CCC(CC)C1CC(CC(C)(C)C)C
InChI:   InChI=1/C14H29N/c1-6-12-7-8-15-13(12)9-11(2)10-14(3,4)5/h11-13,15H,6-10H2,1-5H3/p+1/t11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.401 g/mol  logS: -4.22276  SlogP: 2.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877708  Sterimol/B1: 2.46961  Sterimol/B2: 3.3155  Sterimol/B3: 3.54706
  Sterimol/B4: 6.77026  Sterimol/L: 13.6194 
 
 Surface and Volume Properties
  Accessible surface: 489.351  Positive charged surface: 396.763  Negative charged surface: 92.5877  Volume: 264.5
  Hydrophobic surface: 376.095  Hydrophilic surface: 113.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03843763
PUBCHEM-ZINC06706932