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COMGENEX-ZINC04490479

 MMsINC code: MMs01141774
Type: Neutral
Formula: C14H21ClN2O
SMILES:   ClCC(C(=O)N(Cc1n(ccc1)C)CC=C)(C)C
InChI:   InChI=1/C14H21ClN2O/c1-5-8-17(13(18)14(2,3)11-15)10-12-7-6-9-16(12)4/h5-7,9H,1,8,10-11H2,2-4H3

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Potential Energy
Epot(MMFF94)=90.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.788 g/mol  logS: -1.46214  SlogP: 3.4303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189369  Sterimol/B1: 1.9969  Sterimol/B2: 3.71925  Sterimol/B3: 5.26045
  Sterimol/B4: 6.958  Sterimol/L: 12.2681 
 
 Surface and Volume Properties
  Accessible surface: 475.074  Positive charged surface: 282.346  Negative charged surface: 192.728  Volume: 270.375
  Hydrophobic surface: 306.013  Hydrophilic surface: 169.061
 
 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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Ions/Tautomers related molecules: no related molecules available.