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PUBCHEM-ZINC00571329

MMsINC code: MMs02706810

Type: Neutral
Formula: C14H14ClN
SMILES:   Clc1ccc(cc1)CNc1ccc(cc1)C
InChI:   InChI=1/C14H14ClN/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12/h2-9,16H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.3429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.726 g/mol  logS: -4.15745  SlogP: 4.52692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651931  Sterimol/B1: 3.47759  Sterimol/B2: 3.61674  Sterimol/B3: 3.62089
  Sterimol/B4: 3.94675  Sterimol/L: 16.2973 
 
 Surface and Volume Properties
  Accessible surface: 474.144  Positive charged surface: 243.983  Negative charged surface: 230.16  Volume: 234
  Hydrophobic surface: 455.096  Hydrophilic surface: 19.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.