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IFLAB-ZINC05256262

 MMsINC code: MMs02085930
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccc(NC(=O)N2CCn3c(ccc3)C2c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C22H22ClN3O3/c1-28-19-10-5-15(14-20(19)29-2)21-18-4-3-11-25(18)12-13-26(21)22(27)24-17-8-6-16(23)7-9-17/h3-11,14,21H,12-13H2,1-2H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -4.33204  SlogP: 5.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276723  Sterimol/B1: 2.10275  Sterimol/B2: 2.53407  Sterimol/B3: 7.36423
  Sterimol/B4: 10.5943  Sterimol/L: 15.9524 
 
 Surface and Volume Properties
  Accessible surface: 666.968  Positive charged surface: 446.789  Negative charged surface: 220.179  Volume: 380.875
  Hydrophobic surface: 613.157  Hydrophilic surface: 53.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.