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ASINEX-ZINC04797819

 MMsINC code: MMs00371315
Type: Neutral
Formula: C21H19ClN2O2
SMILES:   Clc1ccc(\N=C\c2cc(n(c2C)-c2ccc(cc2)C)C)cc1C(O)=O
InChI:   InChI=1/C21H19ClN2O2/c1-13-4-7-18(8-5-13)24-14(2)10-16(15(24)3)12-23-17-6-9-20(22)19(11-17)21(25)26/h4-12H,1-3H3,(H,25,26)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.848 g/mol  logS: -5.2751  SlogP: 5.50476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416902  Sterimol/B1: 2.81858  Sterimol/B2: 3.00801  Sterimol/B3: 4.08828
  Sterimol/B4: 7.68033  Sterimol/L: 19.1375 
 
 Surface and Volume Properties
  Accessible surface: 639.589  Positive charged surface: 349.557  Negative charged surface: 290.033  Volume: 350.25
  Hydrophobic surface: 530.688  Hydrophilic surface: 108.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00371316
ASINEX-ZINC04797819