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CHEMBRIDGE-ZINC01131551

 MMsINC code: MMs00667297
Type: Neutral
Formula: C18H19Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1NC(=O)N1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H19Cl2N3O2/c1-25-15-5-3-14(4-6-15)22-8-10-23(11-9-22)18(24)21-17-7-2-13(19)12-16(17)20/h2-7,12H,8-11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.275 g/mol  logS: -4.71175  SlogP: 4.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594002  Sterimol/B1: 2.38911  Sterimol/B2: 3.19288  Sterimol/B3: 5.77878
  Sterimol/B4: 5.79781  Sterimol/L: 20.2828 
 
 Surface and Volume Properties
  Accessible surface: 614.959  Positive charged surface: 356.538  Negative charged surface: 258.421  Volume: 336.5
  Hydrophobic surface: 563.864  Hydrophilic surface: 51.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.