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CHEMBRIDGE-ZINC02203167

 MMsINC code: MMs00704292
Type: Neutral
Formula: C25H25ClN2O2
SMILES:   Clc1cc(NC(=O)N2CCC(CC2)C(O)(c2ccccc2)c2ccccc2)ccc1
InChI:   InChI=1/C25H25ClN2O2/c26-22-12-7-13-23(18-22)27-24(29)28-16-14-21(15-17-28)25(30,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,21,30H,14-17H2,(H,27,29)

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Potential Energy
Epot(MMFF94)=100.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.94 g/mol  logS: -6.01846  SlogP: 5.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091618  Sterimol/B1: 2.25279  Sterimol/B2: 3.51892  Sterimol/B3: 4.41112
  Sterimol/B4: 9.33762  Sterimol/L: 17.58 
 
 Surface and Volume Properties
  Accessible surface: 678.959  Positive charged surface: 379.269  Negative charged surface: 299.69  Volume: 403.5
  Hydrophobic surface: 627.906  Hydrophilic surface: 51.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.