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IBS-ZINC02121816

 MMsINC code: MMs01790352
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C23H20ClN3O2/c24-18-9-3-1-8-16(18)21-22-17(15-7-2-4-10-19(15)26-22)12-20(27-21)23(28)25-13-14-6-5-11-29-14/h1-4,7-10,12,14,26H,5-6,11,13H2,(H,25,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5258 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: 0.0358944  Sterimol/B1: 2.46831  Sterimol/B2: 3.48386  Sterimol/B3: 4.40364
  Sterimol/B4: 10.8394  Sterimol/L: 18.5736 
 
 Surface and Volume Properties
  Accessible surface: 672.627  Positive charged surface: 385.457  Negative charged surface: 273.284  Volume: 374.875
  Hydrophobic surface: 601.418  Hydrophilic surface: 71.209
 
 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.