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IBS-ZINC04863265

 MMsINC code: MMs01902783
Type: Tautomer
Formula: C13H21N
SMILES:   N(=C/CC)/C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H21N/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h3,10-12H,2,4-9H2,1H3/b14-3+/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=3.10485e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -2.75347  SlogP: 3.436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198558  Sterimol/B1: 3.5553  Sterimol/B2: 3.62812  Sterimol/B3: 4.03039
  Sterimol/B4: 4.21172  Sterimol/L: 12.4266 
 
 Surface and Volume Properties
  Accessible surface: 414.302  Positive charged surface: 329.25  Negative charged surface: 85.0526  Volume: 212.875
  Hydrophobic surface: 378.783  Hydrophilic surface: 35.519
 
 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:


MMs01902780
IBS-ZINC04863265