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ENAMINE-ZINC03222030

 MMsINC code: MMs01314008
Type: Neutral
Formula: C17H25ClN2
SMILES:   Clc1cc(NNC=2CCC(CC=2)C(C)(C)C)ccc1C
InChI:   InChI=1/C17H25ClN2/c1-12-5-8-15(11-16(12)18)20-19-14-9-6-13(7-10-14)17(2,3)4/h5,8-9,11,13,19-20H,6-7,10H2,1-4H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=90.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.854 g/mol  logS: -4.85374  SlogP: 5.29502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330155  Sterimol/B1: 3.28882  Sterimol/B2: 3.51209  Sterimol/B3: 4.07556
  Sterimol/B4: 4.57599  Sterimol/L: 17.3916 
 
 Surface and Volume Properties
  Accessible surface: 556.418  Positive charged surface: 326.86  Negative charged surface: 229.558  Volume: 304.25
  Hydrophobic surface: 470.642  Hydrophilic surface: 85.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.