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ENAMINE-ZINC03456677

 MMsINC code: MMs01454434
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCc3c2cccc3)C1=O)C
InChI:   InChI=1/C22H22ClN3O3/c1-22(15-9-11-16(23)12-10-15)20(28)26(21(29)25-22)13-19(27)24-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,24,27)(H,25,29)/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.70522  SlogP: 3.70777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624264  Sterimol/B1: 2.13195  Sterimol/B2: 5.09852  Sterimol/B3: 5.58566
  Sterimol/B4: 6.10993  Sterimol/L: 18.9617 
 
 Surface and Volume Properties
  Accessible surface: 655.667  Positive charged surface: 359.503  Negative charged surface: 296.164  Volume: 375.75
  Hydrophobic surface: 528.887  Hydrophilic surface: 126.78
 
 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.