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SPECS-ZINC04660023

 MMsINC code: MMs03941923
Type: Neutral
Formula: C24H24N2O4
SMILES:   O(CC)c1ccccc1NC(=O)c1cc(NC(=O)C(Oc2ccccc2)C)ccc1
InChI:   InChI=1/C24H24N2O4/c1-3-29-22-15-8-7-14-21(22)26-24(28)18-10-9-11-19(16-18)25-23(27)17(2)30-20-12-5-4-6-13-20/h4-17H,3H2,1-2H3,(H,25,27)(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -6.10648  SlogP: 4.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277736  Sterimol/B1: 2.31139  Sterimol/B2: 4.31012  Sterimol/B3: 4.47469
  Sterimol/B4: 7.44115  Sterimol/L: 21.3325 
 
 Surface and Volume Properties
  Accessible surface: 728.893  Positive charged surface: 434.626  Negative charged surface: 294.266  Volume: 392.375
  Hydrophobic surface: 605.248  Hydrophilic surface: 123.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.