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IBS-ZINC02102094

 MMsINC code: MMs01785259
Type: Neutral
Formula: C23H22ClN3O2
SMILES:   Clc1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCC
InChI:   InChI=1/C23H22ClN3O2/c1-2-11-26-13-20(28)27-19(23(26)29)12-17-16-5-3-4-6-18(16)25-21(17)22(27)14-7-9-15(24)10-8-14/h3-10,19,22,25H,2,11-13H2,1H3/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.901 g/mol  logS: -5.2983  SlogP: 4.01167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104638  Sterimol/B1: 3.3715  Sterimol/B2: 4.77563  Sterimol/B3: 5.39025
  Sterimol/B4: 9.12843  Sterimol/L: 15.7412 
 
 Surface and Volume Properties
  Accessible surface: 639.531  Positive charged surface: 381.79  Negative charged surface: 252.251  Volume: 377.5
  Hydrophobic surface: 549.199  Hydrophilic surface: 90.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.