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PUBCHEM-ZINC06294201

 MMsINC code: MMs03661925
Type: Neutral
Formula: C17H22Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(O)(CCCCCC)Cn1ccnc1
InChI:   InChI=1/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.282 g/mol  logS: -5.50691  SlogP: 5.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897009  Sterimol/B1: 3.70296  Sterimol/B2: 4.37419  Sterimol/B3: 5.37453
  Sterimol/B4: 5.82653  Sterimol/L: 16.7339 
 
 Surface and Volume Properties
  Accessible surface: 579.303  Positive charged surface: 354.903  Negative charged surface: 224.4  Volume: 323
  Hydrophobic surface: 501.992  Hydrophilic surface: 77.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.