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ASINEX-ZINC01774478

 MMsINC code: MMs00256867
Type: Neutral
Formula: C23H21N3O5
SMILES:   O=C1N(CC(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C23H21N3O5/c1-2-31-23(30)19(11-14-12-24-18-10-6-5-7-15(14)18)25-20(27)13-26-21(28)16-8-3-4-9-17(16)22(26)29/h3-10,12,19,24H,2,11,13H2,1H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -4.96195  SlogP: 2.05447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141873  Sterimol/B1: 2.57438  Sterimol/B2: 3.43986  Sterimol/B3: 5.8129
  Sterimol/B4: 11.8119  Sterimol/L: 15.6382 
 
 Surface and Volume Properties
  Accessible surface: 708.97  Positive charged surface: 419.633  Negative charged surface: 285.155  Volume: 388.125
  Hydrophobic surface: 510.565  Hydrophilic surface: 198.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.