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ASINEX-ZINC01378148

 MMsINC code: MMs00251551
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1ccc(NC(=O)N(CC2=Cc3c(NC2=O)c(ccc3)C)CCO)cc1
InChI:   InChI=1/C21H23N3O4/c1-14-4-3-5-15-12-16(20(26)23-19(14)15)13-24(10-11-25)21(27)22-17-6-8-18(28-2)9-7-17/h3-9,12,25H,10-11,13H2,1-2H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.96475  SlogP: 2.86552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821324  Sterimol/B1: 3.195  Sterimol/B2: 5.10735  Sterimol/B3: 5.24085
  Sterimol/B4: 7.23853  Sterimol/L: 17.9051 
 
 Surface and Volume Properties
  Accessible surface: 642.847  Positive charged surface: 450.218  Negative charged surface: 192.629  Volume: 363
  Hydrophobic surface: 524.092  Hydrophilic surface: 118.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.