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IBS-ZINC02115732

 MMsINC code: MMs01788665
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C23H20ClN3O2/c24-15-6-3-5-14(11-15)21-22-18(17-8-1-2-9-19(17)26-22)12-20(27-21)23(28)25-13-16-7-4-10-29-16/h1-3,5-6,8-9,11-12,16,26H,4,7,10,13H2,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -6.38686  SlogP: 4.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224534  Sterimol/B1: 2.46313  Sterimol/B2: 3.10692  Sterimol/B3: 3.75904
  Sterimol/B4: 10.7923  Sterimol/L: 18.5156 
 
 Surface and Volume Properties
  Accessible surface: 683.955  Positive charged surface: 375.185  Negative charged surface: 293.287  Volume: 375.625
  Hydrophobic surface: 609.292  Hydrophilic surface: 74.663
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.