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ASINEX-ZINC00825030

 MMsINC code: MMs00182544
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC1CCCCC1
InChI:   InChI=1/C22H23ClN2O2/c23-18-13-11-16(12-14-18)15-20(22(27)24-19-9-5-2-6-10-19)25-21(26)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,19H,2,5-6,9-10H2,(H,24,27)(H,25,26)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -6.24828  SlogP: 4.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588523  Sterimol/B1: 3.24428  Sterimol/B2: 3.78499  Sterimol/B3: 5.53812
  Sterimol/B4: 6.80216  Sterimol/L: 17.032 
 
 Surface and Volume Properties
  Accessible surface: 643.639  Positive charged surface: 366.747  Negative charged surface: 276.892  Volume: 367.125
  Hydrophobic surface: 591.915  Hydrophilic surface: 51.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.