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PUBCHEM-ZINC01000072

 MMsINC code: MMs02753366
Type: Neutral
Formula: C21H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1c(n(nc1C)Cc1ccccc1)C)C
InChI:   InChI=1/C21H21Cl2N3O2/c1-13-20(14(2)26(25-13)12-16-7-5-4-6-8-16)24-21(27)15(3)28-19-10-9-17(22)11-18(19)23/h4-11,15H,12H2,1-3H3,(H,24,27)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.324 g/mol  logS: -5.95221  SlogP: 5.52744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614279  Sterimol/B1: 2.18604  Sterimol/B2: 3.53837  Sterimol/B3: 4.37169
  Sterimol/B4: 7.3146  Sterimol/L: 20.3449 
 
 Surface and Volume Properties
  Accessible surface: 683.962  Positive charged surface: 337.888  Negative charged surface: 346.075  Volume: 384
  Hydrophobic surface: 607.737  Hydrophilic surface: 76.225
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.