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ENAMINE-ZINC03146562

 MMsINC code: MMs01291313
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C\1/c2c(N(Cc3ccccc3)C/1=O)cccc2
InChI:   InChI=1/C24H21N3O4/c1-30-20-13-12-17(14-21(20)31-2)23(28)26-25-22-18-10-6-7-11-19(18)27(24(22)29)15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,26,28)/b25-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.95055  SlogP: 3.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538694  Sterimol/B1: 3.10521  Sterimol/B2: 3.68594  Sterimol/B3: 4.60543
  Sterimol/B4: 7.47671  Sterimol/L: 18.4584 
 
 Surface and Volume Properties
  Accessible surface: 703.152  Positive charged surface: 432.664  Negative charged surface: 270.489  Volume: 392.875
  Hydrophobic surface: 569.072  Hydrophilic surface: 134.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.