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ENAMINE-ZINC05861947

 MMsINC code: MMs01643203
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(c1cc(ccc1)C(NC(=O)N)CC(OCc1ccc(cc1)C#N)=O)c1ccccc1
InChI:   InChI=1/C24H21N3O4/c25-15-17-9-11-18(12-10-17)16-30-23(28)14-22(27-24(26)29)19-5-4-8-21(13-19)31-20-6-2-1-3-7-20/h1-13,22H,14,16H2,(H3,26,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.66985  SlogP: 4.55538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069378  Sterimol/B1: 2.53444  Sterimol/B2: 3.57817  Sterimol/B3: 4.59034
  Sterimol/B4: 11.4734  Sterimol/L: 19.5529 
 
 Surface and Volume Properties
  Accessible surface: 745.292  Positive charged surface: 428.707  Negative charged surface: 316.586  Volume: 396.375
  Hydrophobic surface: 519.706  Hydrophilic surface: 225.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.