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IBS-ZINC00952499

 MMsINC code: MMs01759026
Type: Tautomer
Formula: C26H26ClN3O4
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C26H26ClN3O4/c1-17(2)34-21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)14-3-13-29-15-12-28-16-29/h4-12,15-17,22-23H,3,13-14H2,1-2H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.964 g/mol  logS: -5.69437  SlogP: 4.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831576  Sterimol/B1: 2.93404  Sterimol/B2: 4.24195  Sterimol/B3: 5.49683
  Sterimol/B4: 8.01693  Sterimol/L: 18.5507 
 
 Surface and Volume Properties
  Accessible surface: 727.138  Positive charged surface: 449.421  Negative charged surface: 277.716  Volume: 445.25
  Hydrophobic surface: 546.82  Hydrophilic surface: 180.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs01759024
IBS-ZINC00952499