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PUBCHEM-ZINC02006691

 MMsINC code: MMs02846707
Type: Ionized
Formula: C15H28N+
SMILES:   [NH+](CCCC1C2CC3CC1CC(C2)C3)(C)C
InChI:   InChI=1/C15H27N/c1-16(2)5-3-4-15-13-7-11-6-12(9-13)10-14(15)8-11/h11-15H,3-10H2,1-2H3/p+1/t11-,12+,13-,14+,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.396 g/mol  logS: -4.8391  SlogP: 1.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117358  Sterimol/B1: 3.22495  Sterimol/B2: 3.71338  Sterimol/B3: 4.04783
  Sterimol/B4: 4.5812  Sterimol/L: 14.1688 
 
 Surface and Volume Properties
  Accessible surface: 473.994  Positive charged surface: 433.248  Negative charged surface: 40.7465  Volume: 256.5
  Hydrophobic surface: 416.793  Hydrophilic surface: 57.201
 
 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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Parent related molecule:


MMs02846706
PUBCHEM-ZINC02006691