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ENAMINE-ZINC03596143

 MMsINC code: MMs01520012
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cccc(NC(=O)CN2C(=O)C(NC2=O)(CCC)c2ccccc2)c1C
InChI:   InChI=1/C21H22ClN3O3/c1-3-12-21(15-8-5-4-6-9-15)19(27)25(20(28)24-21)13-18(26)23-17-11-7-10-16(22)14(17)2/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.73778  SlogP: 4.14582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593314  Sterimol/B1: 1.969  Sterimol/B2: 3.70624  Sterimol/B3: 4.26681
  Sterimol/B4: 8.3289  Sterimol/L: 18.8389 
 
 Surface and Volume Properties
  Accessible surface: 646.929  Positive charged surface: 348.112  Negative charged surface: 298.817  Volume: 370
  Hydrophobic surface: 518.049  Hydrophilic surface: 128.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.