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IFLAB-ZINC05256160

 MMsINC code: MMs02085839
Type: Neutral
Formula: C21H19Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C1N(CCn2c1ccc2)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C21H19Cl2N3O2/c1-28-19-7-3-2-5-17(19)24-21(27)26-12-11-25-10-4-6-18(25)20(26)15-9-8-14(22)13-16(15)23/h2-10,13,20H,11-12H2,1H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.308 g/mol  logS: -5.01595  SlogP: 5.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11232  Sterimol/B1: 3.01799  Sterimol/B2: 3.438  Sterimol/B3: 5.3856
  Sterimol/B4: 9.68417  Sterimol/L: 14.5466 
 
 Surface and Volume Properties
  Accessible surface: 637.966  Positive charged surface: 360.207  Negative charged surface: 277.759  Volume: 368.25
  Hydrophobic surface: 599.375  Hydrophilic surface: 38.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.