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PUBCHEM-ZINC02760178

 MMsINC code: MMs02918281
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1ccc(cc1)Cn1nc(NC(=O)C(Oc2ccccc2)CC)cc1C
InChI:   InChI=1/C21H22ClN3O2/c1-3-19(27-18-7-5-4-6-8-18)21(26)23-20-13-15(2)25(24-20)14-16-9-11-17(22)12-10-16/h4-13,19H,3,14H2,1-2H3,(H,23,24,26)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -5.41756  SlogP: 4.95572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986849  Sterimol/B1: 2.43166  Sterimol/B2: 4.30631  Sterimol/B3: 6.41399
  Sterimol/B4: 6.52529  Sterimol/L: 18.3378 
 
 Surface and Volume Properties
  Accessible surface: 666.479  Positive charged surface: 364.915  Negative charged surface: 301.564  Volume: 368.5
  Hydrophobic surface: 559.018  Hydrophilic surface: 107.461
 
 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.