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NCID-ZINC02022259

 MMsINC code: MMs02377662
Type: Tautomer
Formula: C18H35N
SMILES:   N(CCCCCC)(CCCCCC)C1CCCC=C1
InChI:   InChI=1/C18H35N/c1-3-5-7-12-16-19(17-13-8-6-4-2)18-14-10-9-11-15-18/h10,14,18H,3-9,11-13,15-17H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=41.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.485 g/mol  logS: -4.89128  SlogP: 5.5577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559124  Sterimol/B1: 2.95224  Sterimol/B2: 3.21296  Sterimol/B3: 3.74365
  Sterimol/B4: 7.07236  Sterimol/L: 19.3591 
 
 Surface and Volume Properties
  Accessible surface: 610.18  Positive charged surface: 489.805  Negative charged surface: 120.375  Volume: 320.875
  Hydrophobic surface: 546.988  Hydrophilic surface: 63.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02377661
NCID-ZINC02022259