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PUBCHEM-ZINC06634058

 MMsINC code: MMs03830861
Type: Neutral
Formula: C23H24N4O4
SMILES:   OC=1N(Cc2ccccc2)C(=O)NC(=O)C=1/C(=N/c1ccccc1NC(=O)CC)/CC
InChI:   InChI=1/C23H24N4O4/c1-3-16(24-17-12-8-9-13-18(17)25-19(28)4-2)20-21(29)26-23(31)27(22(20)30)14-15-10-6-5-7-11-15/h5-13,30H,3-4,14H2,1-2H3,(H,25,28)(H,26,29,31)/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.91817  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311829  Sterimol/B1: 2.53436  Sterimol/B2: 5.26735  Sterimol/B3: 5.80234
  Sterimol/B4: 8.65498  Sterimol/L: 15.237 
 
 Surface and Volume Properties
  Accessible surface: 664.048  Positive charged surface: 406.033  Negative charged surface: 258.015  Volume: 397.25
  Hydrophobic surface: 487.637  Hydrophilic surface: 176.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.