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ASINEX-ZINC01338009

 MMsINC code: MMs00239056
Type: Neutral
Formula: C25H25N3O4
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)Cn2c3c(n(cc3)C)cc2C(OCC)=O)cc1
InChI:   InChI=1/C25H25N3O4/c1-3-31-25(30)23-15-22-21(13-14-27(22)2)28(23)16-24(29)26-19-9-11-20(12-10-19)32-17-18-7-5-4-6-8-18/h4-15H,3,16-17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -4.55139  SlogP: 5.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850099  Sterimol/B1: 2.44044  Sterimol/B2: 3.96198  Sterimol/B3: 5.45326
  Sterimol/B4: 10.6037  Sterimol/L: 20.9356 
 
 Surface and Volume Properties
  Accessible surface: 754.543  Positive charged surface: 476.407  Negative charged surface: 278.137  Volume: 421.25
  Hydrophobic surface: 631.694  Hydrophilic surface: 122.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.