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CHEMDIV-ZINC04789902

 MMsINC code: MMs00955672
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C)c1ccc(OC)cc1CN1C(c2c(cccc2)C1=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O4/c1-30-18-9-10-21(31-2)17(12-18)15-27-22(19-7-3-4-8-20(19)24(27)29)23(28)26-14-16-6-5-11-25-13-16/h3-13,22H,14-15H2,1-2H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.09841  SlogP: 3.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957302  Sterimol/B1: 3.39327  Sterimol/B2: 4.0715  Sterimol/B3: 4.49323
  Sterimol/B4: 8.65771  Sterimol/L: 18.6299 
 
 Surface and Volume Properties
  Accessible surface: 684.546  Positive charged surface: 471.698  Negative charged surface: 212.848  Volume: 399.5
  Hydrophobic surface: 587.11  Hydrophilic surface: 97.436
 
 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.