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ENAMINE-ZINC03407653

 MMsINC code: MMs01423780
Type: Tautomer
Formula: C20H22ClN3O3
SMILES:   Clc1ccc(NC(=O)CN(C(C(=O)Nc2cc(ccc2)C(=O)C)C)C)cc1
InChI:   InChI=1/C20H22ClN3O3/c1-13(20(27)23-18-6-4-5-15(11-18)14(2)25)24(3)12-19(26)22-17-9-7-16(21)8-10-17/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.716 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: 0.0406718  Sterimol/B1: 2.20096  Sterimol/B2: 2.34025  Sterimol/B3: 4.69037
  Sterimol/B4: 7.90456  Sterimol/L: 19.8821 
 
 Surface and Volume Properties
  Accessible surface: 667.107  Positive charged surface: 371.152  Negative charged surface: 295.954  Volume: 363.75
  Hydrophobic surface: 535.033  Hydrophilic surface: 132.074
 
 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:


MMs01423779
ENAMINE-ZINC03407653