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ENAMINE-ZINC03357074

 MMsINC code: MMs01393423
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1cc(NC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)ccc1OC
InChI:   InChI=1/C23H21ClN2O3/c1-29-21-13-12-18(14-19(21)24)25-22(27)15-20(16-8-4-2-5-9-16)26-23(28)17-10-6-3-7-11-17/h2-14,20H,15H2,1H3,(H,25,27)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -5.96193  SlogP: 4.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943617  Sterimol/B1: 3.58801  Sterimol/B2: 5.30405  Sterimol/B3: 5.71738
  Sterimol/B4: 7.40545  Sterimol/L: 18.087 
 
 Surface and Volume Properties
  Accessible surface: 699.711  Positive charged surface: 392.466  Negative charged surface: 307.245  Volume: 384.125
  Hydrophobic surface: 636.628  Hydrophilic surface: 63.083
 
 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.