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CHEMBRIDGE-ZINC01109224

 MMsINC code: MMs00661222
Type: Neutral
Formula: C24H22N2O4
SMILES:   O1c2c(OCC1C(=O)Nc1ccc(cc1)C(=O)NC(C)c1ccccc1)cccc2
InChI:   InChI=1/C24H22N2O4/c1-16(17-7-3-2-4-8-17)25-23(27)18-11-13-19(14-12-18)26-24(28)22-15-29-20-9-5-6-10-21(20)30-22/h2-14,16,22H,15H2,1H3,(H,25,27)(H,26,28)/t16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.87215  SlogP: 4.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239  Sterimol/B1: 2.29838  Sterimol/B2: 2.46051  Sterimol/B3: 4.18269
  Sterimol/B4: 6.50708  Sterimol/L: 22.866 
 
 Surface and Volume Properties
  Accessible surface: 700.359  Positive charged surface: 405.453  Negative charged surface: 294.906  Volume: 384.875
  Hydrophobic surface: 588.318  Hydrophilic surface: 112.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.