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NCID-ZINC01705099

 MMsINC code: MMs02333722
Type: Tautomer
Formula: C13H25N
SMILES:   N(CC1CCCC1)(C)C1CCCCC1
InChI:   InChI=1/C13H25N/c1-14(11-12-7-5-6-8-12)13-9-3-2-4-10-13/h12-13H,2-11H2,1H3

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Potential Energy
Epot(MMFF94)=33.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.35 g/mol  logS: -2.61872  SlogP: 3.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107474  Sterimol/B1: 1.969  Sterimol/B2: 3.10063  Sterimol/B3: 4.44237
  Sterimol/B4: 4.99072  Sterimol/L: 13.6438 
 
 Surface and Volume Properties
  Accessible surface: 442.045  Positive charged surface: 372.813  Negative charged surface: 69.2315  Volume: 229.75
  Hydrophobic surface: 442.045  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs02333721
NCID-ZINC01705099