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CHEMDIV-ZINC05055188

 MMsINC code: MMs00984201
Type: Neutral
Formula: C21H19Cl2N3O2
SMILES:   Clc1cc(N(C(=O)Cn2ncc3c2-c2c(OC3)cccc2)CCC)ccc1Cl
InChI:   InChI=1/C21H19Cl2N3O2/c1-2-9-25(15-7-8-17(22)18(23)10-15)20(27)12-26-21-14(11-24-26)13-28-19-6-4-3-5-16(19)21/h3-8,10-11H,2,9,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=112.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.308 g/mol  logS: -6.17089  SlogP: 5.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273015  Sterimol/B1: 2.41583  Sterimol/B2: 2.7478  Sterimol/B3: 6.90695
  Sterimol/B4: 8.20387  Sterimol/L: 15.5033 
 
 Surface and Volume Properties
  Accessible surface: 634.132  Positive charged surface: 342.41  Negative charged surface: 291.723  Volume: 374.375
  Hydrophobic surface: 545.745  Hydrophilic surface: 88.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.