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ENAMINE-ZINC04477124

 MMsINC code: MMs01540361
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C)C
InChI:   InChI=1/C21H22ClN3O3/c1-13-7-9-16(10-8-13)21(3)19(27)25(20(28)24-21)12-18(26)23-14(2)15-5-4-6-17(22)11-15/h4-11,14H,12H2,1-3H3,(H,23,26)(H,24,28)/t14-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.60549  SlogP: 3.69982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573977  Sterimol/B1: 3.8818  Sterimol/B2: 4.11449  Sterimol/B3: 4.35047
  Sterimol/B4: 6.21836  Sterimol/L: 20.0508 
 
 Surface and Volume Properties
  Accessible surface: 673.466  Positive charged surface: 352.637  Negative charged surface: 320.829  Volume: 371.75
  Hydrophobic surface: 520.563  Hydrophilic surface: 152.903
 
 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.