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ENAMINE-ZINC05341882

 MMsINC code: MMs01607961
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc(NC(=O)C(N2C(=O)C(NC2=O)(CCc2ccccc2)C)C)ccc1
InChI:   InChI=1/C21H22ClN3O3/c1-14(18(26)23-17-10-6-9-16(22)13-17)25-19(27)21(2,24-20(25)28)12-11-15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)(H,24,28)/t14-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.45077  SlogP: 3.61027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481639  Sterimol/B1: 2.42434  Sterimol/B2: 3.71752  Sterimol/B3: 3.87079
  Sterimol/B4: 8.60106  Sterimol/L: 19.135 
 
 Surface and Volume Properties
  Accessible surface: 674.428  Positive charged surface: 348.286  Negative charged surface: 326.142  Volume: 368.75
  Hydrophobic surface: 533.965  Hydrophilic surface: 140.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.