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ASINEX-ZINC03058813

 MMsINC code: MMs00284684
Type: Neutral
Formula: C20H22N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C)C
InChI:   InChI=1/C20H22N2O4/c1-13(18(23)22-14(2)20(25)26)21-19(24)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.05777  SlogP: 1.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994549  Sterimol/B1: 2.14367  Sterimol/B2: 3.06929  Sterimol/B3: 5.34364
  Sterimol/B4: 9.02482  Sterimol/L: 17.5977 
 
 Surface and Volume Properties
  Accessible surface: 637.142  Positive charged surface: 375.037  Negative charged surface: 262.104  Volume: 343.5
  Hydrophobic surface: 452.72  Hydrophilic surface: 184.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00284685
ASINEX-ZINC03058813