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ASINEX-ZINC03009690

 MMsINC code: MMs00283260
Type: Neutral
Formula: C21H23N3O4
SMILES:   OC(=O)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H23N3O4/c1-24(2)17-10-8-15(9-11-17)14-18(21(28)22-13-12-19(25)26)23-20(27)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.84802  SlogP: 2.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330252  Sterimol/B1: 2.56924  Sterimol/B2: 3.98583  Sterimol/B3: 4.55055
  Sterimol/B4: 9.02298  Sterimol/L: 18.486 
 
 Surface and Volume Properties
  Accessible surface: 661.592  Positive charged surface: 430.922  Negative charged surface: 230.671  Volume: 366.25
  Hydrophobic surface: 497.439  Hydrophilic surface: 164.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00283261
ASINEX-ZINC03009690