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CHEMDIV-ZINC06806652

 MMsINC code: MMs01034103
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C)c1ccc(OC)cc1CC1(N=C2N(C=CC(=C2)C)C1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-16-11-12-27-21(13-16)25-24(23(27)29,26-22(28)17-7-5-4-6-8-17)15-18-14-19(30-2)9-10-20(18)31-3/h4-14H,15H2,1-3H3,(H,26,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.47223  SlogP: 3.08687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124003  Sterimol/B1: 3.13542  Sterimol/B2: 5.29746  Sterimol/B3: 5.39418
  Sterimol/B4: 6.8415  Sterimol/L: 15.9848 
 
 Surface and Volume Properties
  Accessible surface: 678.569  Positive charged surface: 433.298  Negative charged surface: 245.27  Volume: 398.875
  Hydrophobic surface: 607.593  Hydrophilic surface: 70.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.