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ASINEX-ZINC00825026

 MMsINC code: MMs00182541
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1CCCC1CNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-17-6-3-2-4-7-17)22(26)23-15-19-8-5-13-27-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b20-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.21179  SlogP: 3.06112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514516  Sterimol/B1: 3.51632  Sterimol/B2: 4.18466  Sterimol/B3: 4.97827
  Sterimol/B4: 6.67591  Sterimol/L: 17.5567 
 
 Surface and Volume Properties
  Accessible surface: 659.683  Positive charged surface: 432.068  Negative charged surface: 227.616  Volume: 361
  Hydrophobic surface: 601.575  Hydrophilic surface: 58.108
 
 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: 1
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Ions/Tautomers related molecules


MMs00182542
ASINEX-ZINC00825026