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PUBCHEM-ZINC03006263

 MMsINC code: MMs02978689
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1ccc(cc1)C1=NN(CCC(=O)NCc2cc(OC)ccc2)C(=O)C=C1
InChI:   InChI=1/C21H20ClN3O3/c1-28-18-4-2-3-15(13-18)14-23-20(26)11-12-25-21(27)10-9-19(24-25)16-5-7-17(22)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=88.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.22478  SlogP: 3.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591624  Sterimol/B1: 2.26093  Sterimol/B2: 5.22539  Sterimol/B3: 6.26727
  Sterimol/B4: 6.29148  Sterimol/L: 20.5801 
 
 Surface and Volume Properties
  Accessible surface: 696.413  Positive charged surface: 397.763  Negative charged surface: 298.65  Volume: 369.625
  Hydrophobic surface: 585.503  Hydrophilic surface: 110.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.