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ENAMINE-ZINC05173806

 MMsINC code: MMs01595036
Type: Neutral
Formula: C14H17ClN2O
SMILES:   ClCC1=NOC2(N(c3c(cccc3)C2(C)C)C)C1
InChI:   InChI=1/C14H17ClN2O/c1-13(2)11-6-4-5-7-12(11)17(3)14(13)8-10(9-15)16-18-14/h4-7H,8-9H2,1-3H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.756 g/mol  logS: -3.3106  SlogP: 3.1254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166185  Sterimol/B1: 2.15829  Sterimol/B2: 3.26307  Sterimol/B3: 4.38227
  Sterimol/B4: 6.75978  Sterimol/L: 13.888 
 
 Surface and Volume Properties
  Accessible surface: 456.801  Positive charged surface: 257.403  Negative charged surface: 199.398  Volume: 249.75
  Hydrophobic surface: 319.416  Hydrophilic surface: 137.385
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.