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PUBCHEM-ZINC05734853

 MMsINC code: MMs03365010
Type: Neutral
Formula: C14H23Cl2N
SMILES:   ClC1C2CC3CC(CC1(CC(NC)C)C3Cl)C2
InChI:   InChI=1/C14H23Cl2N/c1-8(17-2)6-14-7-9-3-10(12(14)15)5-11(4-9)13(14)16/h8-13,17H,3-7H2,1-2H3/t8-,9-,10+,11-,12-,13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.251 g/mol  logS: -3.16395  SlogP: 4.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238326  Sterimol/B1: 3.00904  Sterimol/B2: 3.54225  Sterimol/B3: 4.32224
  Sterimol/B4: 5.8693  Sterimol/L: 11.6207 
 
 Surface and Volume Properties
  Accessible surface: 427.937  Positive charged surface: 303.249  Negative charged surface: 124.688  Volume: 258.875
  Hydrophobic surface: 326.688  Hydrophilic surface: 101.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03365011
PUBCHEM-ZINC05734853