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ASINEX-ZINC00626384

 MMsINC code: MMs00142692
Type: Neutral
Formula: C22H19ClN2O3
SMILES:   Clc1ccc(cc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C22H19ClN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,19-20,24H,10-11H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.858 g/mol  logS: -4.85396  SlogP: 3.81707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161824  Sterimol/B1: 2.5544  Sterimol/B2: 3.71137  Sterimol/B3: 6.4784
  Sterimol/B4: 8.57739  Sterimol/L: 15.4062 
 
 Surface and Volume Properties
  Accessible surface: 636.829  Positive charged surface: 305.691  Negative charged surface: 325.757  Volume: 361.875
  Hydrophobic surface: 486.797  Hydrophilic surface: 150.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00142695
ASINEX-ZINC00626384


MMs00142693
ASINEX-ZINC00626384


MMs00142694
ASINEX-ZINC00626384