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PUBCHEM-ZINC03739221

 MMsINC code: MMs03065705
Type: Ionized
Formula: C14H28N+
SMILES:   [NH3+]C(C1CC1)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C14H27N/c1-14(2,3)12-8-6-11(7-9-12)13(15)10-4-5-10/h10-13H,4-9,15H2,1-3H3/p+1/t11-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.385 g/mol  logS: -4.12147  SlogP: 2.8594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928757  Sterimol/B1: 2.55435  Sterimol/B2: 3.06177  Sterimol/B3: 4.28414
  Sterimol/B4: 5.10939  Sterimol/L: 13.8796 
 
 Surface and Volume Properties
  Accessible surface: 460.125  Positive charged surface: 374.103  Negative charged surface: 86.022  Volume: 255
  Hydrophobic surface: 332.398  Hydrophilic surface: 127.727
 
 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:


MMs03065704
PUBCHEM-ZINC03739221