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ENAMINE-ZINC06638228

 MMsINC code: MMs01688348
Type: Tautomer
Formula: C20H22ClN3O3
SMILES:   Clc1ccc(NC(=O)CN(C(C(=O)Nc2ccc(cc2)C(=O)C)C)C)cc1
InChI:   InChI=1/C20H22ClN3O3/c1-13(20(27)23-18-8-4-15(5-9-18)14(2)25)24(3)12-19(26)22-17-10-6-16(21)7-11-17/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.867 g/mol  logS: -4.85506  SlogP: 3.4401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603685  Sterimol/B1: 2.24546  Sterimol/B2: 3.21686  Sterimol/B3: 4.35843
  Sterimol/B4: 8.82705  Sterimol/L: 19.5087 
 
 Surface and Volume Properties
  Accessible surface: 666.066  Positive charged surface: 379.819  Negative charged surface: 286.246  Volume: 363.875
  Hydrophobic surface: 536.48  Hydrophilic surface: 129.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01688347
ENAMINE-ZINC06638228