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ASINEX-ZINC01327278

 MMsINC code: MMs00235786
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc2C=C(CN(CCO)C(=O)NCc3ccccc3)C(=O)Nc2cc1
InChI:   InChI=1/C21H23N3O4/c1-28-18-7-8-19-16(12-18)11-17(20(26)23-19)14-24(9-10-25)21(27)22-13-15-5-3-2-4-6-15/h2-8,11-12,25H,9-10,13-14H2,1H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.74832  SlogP: 2.5012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761395  Sterimol/B1: 2.56912  Sterimol/B2: 3.48149  Sterimol/B3: 4.10969
  Sterimol/B4: 8.15953  Sterimol/L: 18.3737 
 
 Surface and Volume Properties
  Accessible surface: 657.536  Positive charged surface: 461.44  Negative charged surface: 196.097  Volume: 362.625
  Hydrophobic surface: 521.579  Hydrophilic surface: 135.957
 
 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.