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ASINEX-ZINC04933825

 MMsINC code: MMs00405249
Type: Neutral
Formula: C25H28N2O4
SMILES:   o1cccc1C(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C25H28N2O4/c1-5-30-20-15-13-19(14-16-20)27(24(29)21-12-9-17-31-21)22(18-10-7-6-8-11-18)23(28)26-25(2,3)4/h6-17,22H,5H2,1-4H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -6.30014  SlogP: 5.0766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133082  Sterimol/B1: 3.59046  Sterimol/B2: 5.61542  Sterimol/B3: 5.68051
  Sterimol/B4: 6.22475  Sterimol/L: 16.812 
 
 Surface and Volume Properties
  Accessible surface: 668.707  Positive charged surface: 431.314  Negative charged surface: 237.393  Volume: 415.5
  Hydrophobic surface: 551.645  Hydrophilic surface: 117.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.