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ENAMINE-ZINC06947813

 MMsINC code: MMs01716443
Type: Neutral
Formula: C20H20Cl2N2O3
SMILES:   Clc1cc(NC(=O)C2CCCN(C2)C(=O)c2ccc(Cl)cc2)ccc1OC
InChI:   InChI=1/C20H20Cl2N2O3/c1-27-18-9-8-16(11-17(18)22)23-19(25)14-3-2-10-24(12-14)20(26)13-4-6-15(21)7-5-13/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.297 g/mol  logS: -5.24927  SlogP: 4.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361507  Sterimol/B1: 2.46198  Sterimol/B2: 3.82821  Sterimol/B3: 4.33323
  Sterimol/B4: 5.79921  Sterimol/L: 21.5993 
 
 Surface and Volume Properties
  Accessible surface: 662.301  Positive charged surface: 366.051  Negative charged surface: 296.25  Volume: 359.625
  Hydrophobic surface: 591.164  Hydrophilic surface: 71.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.