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PUBCHEM-ZINC05974854

 MMsINC code: MMs03470570
Type: Neutral
Formula: C19H17ClN2O
SMILES:   Clc1ccc(cc1)CC1(OCc2c1cccc2)Cn1ccnc1
InChI:   InChI=1/C19H17ClN2O/c20-17-7-5-15(6-8-17)11-19(13-22-10-9-21-14-22)18-4-2-1-3-16(18)12-23-19/h1-10,14H,11-13H2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.811 g/mol  logS: -4.47971  SlogP: 5.04917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206983  Sterimol/B1: 2.69618  Sterimol/B2: 3.7667  Sterimol/B3: 3.99859
  Sterimol/B4: 8.68925  Sterimol/L: 13.3575 
 
 Surface and Volume Properties
  Accessible surface: 527.557  Positive charged surface: 319.834  Negative charged surface: 207.723  Volume: 306.75
  Hydrophobic surface: 481.628  Hydrophilic surface: 45.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.