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ASINEX-ZINC00673644

 MMsINC code: MMs00147737
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(=O)NC1CCCCC1NC(=O)COc1ccccc1C)c1ccccc1C
InChI:   InChI=1/C24H30N2O4/c1-17-9-3-7-13-21(17)29-15-23(27)25-19-11-5-6-12-20(19)26-24(28)16-30-22-14-8-4-10-18(22)2/h3-4,7-10,13-14,19-20H,5-6,11-12,15-16H2,1-2H3,(H,25,27)(H,26,28)/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.90198  SlogP: 3.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593777  Sterimol/B1: 1.98447  Sterimol/B2: 4.53574  Sterimol/B3: 6.70178
  Sterimol/B4: 8.53696  Sterimol/L: 19.642 
 
 Surface and Volume Properties
  Accessible surface: 750.353  Positive charged surface: 486.799  Negative charged surface: 263.554  Volume: 411.875
  Hydrophobic surface: 678.867  Hydrophilic surface: 71.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.