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ENAMINE-ZINC03605991

 MMsINC code: MMs01522474
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1cc(ccc1)CNC(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1
InChI:   InChI=1/C21H20ClN3O3/c22-16-8-3-5-14(11-16)12-23-18(26)13-25-19(27)21(24-20(25)28)10-4-7-15-6-1-2-9-17(15)21/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,23,26)(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.37801  SlogP: 3.31767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861996  Sterimol/B1: 2.51475  Sterimol/B2: 4.20469  Sterimol/B3: 4.49993
  Sterimol/B4: 7.51958  Sterimol/L: 18.0675 
 
 Surface and Volume Properties
  Accessible surface: 644.232  Positive charged surface: 355.365  Negative charged surface: 288.867  Volume: 358.75
  Hydrophobic surface: 515.251  Hydrophilic surface: 128.981
 
 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.