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NCID-ZINC04428724

 MMsINC code: MMs02386993
Type: Tautomer
Formula: C25H52N2
SMILES:   N(CCCCCCCCCCN1CCCCC1)(CCCCC)CCCCC
InChI:   InChI=1/C25H52N2/c1-3-5-14-20-26(21-15-6-4-2)22-16-11-9-7-8-10-12-17-23-27-24-18-13-19-25-27/h3-25H2,1-2H3

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Potential Energy
Epot(MMFF94)=15.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.705 g/mol  logS: -6.12727  SlogP: 7.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148333  Sterimol/B1: 2.41632  Sterimol/B2: 2.91563  Sterimol/B3: 3.64536
  Sterimol/B4: 12.8489  Sterimol/L: 24.3141 
 
 Surface and Volume Properties
  Accessible surface: 862.221  Positive charged surface: 742.099  Negative charged surface: 120.122  Volume: 465.625
  Hydrophobic surface: 813.515  Hydrophilic surface: 48.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02386992
NCID-ZINC04428724