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ENAMINE-ZINC04469036

 MMsINC code: MMs01539537
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccccc1C(NC(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1)C
InChI:   InChI=1/C22H22ClN3O3/c1-14(16-9-3-5-11-18(16)23)24-19(27)13-26-20(28)22(25-21(26)29)12-6-8-15-7-2-4-10-17(15)22/h2-5,7,9-11,14H,6,8,12-13H2,1H3,(H,24,27)(H,25,29)/t14-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7366 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: 0.107551  Sterimol/B1: 2.59505  Sterimol/B2: 5.039  Sterimol/B3: 5.05536
  Sterimol/B4: 6.05703  Sterimol/L: 17.1638 
 
 Surface and Volume Properties
  Accessible surface: 653.919  Positive charged surface: 359.371  Negative charged surface: 294.548  Volume: 375.625
  Hydrophobic surface: 525.902  Hydrophilic surface: 128.017
 
 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.