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ASINEX-ZINC04966876

 MMsINC code: MMs00415692
Type: Neutral
Formula: C23H22N2O5
SMILES:   O=C1N(CC(OC(C(=O)NC2CCCC2)c2ccccc2)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C23H22N2O5/c26-19(14-25-22(28)17-12-6-7-13-18(17)23(25)29)30-20(15-8-2-1-3-9-15)21(27)24-16-10-4-5-11-16/h1-3,6-9,12-13,16,20H,4-5,10-11,14H2,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.23929  SlogP: 2.7214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0657413  Sterimol/B1: 2.53497  Sterimol/B2: 3.53639  Sterimol/B3: 4.40547
  Sterimol/B4: 8.66172  Sterimol/L: 19.03 
 
 Surface and Volume Properties
  Accessible surface: 688.906  Positive charged surface: 413.685  Negative charged surface: 275.221  Volume: 381.625
  Hydrophobic surface: 547.84  Hydrophilic surface: 141.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.