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NCID-ZINC06041582

 MMsINC code: MMs02519776
Type: Neutral
Formula: C24H18N2O4
SMILES:   O(C(=O)C=1c2[nH]c3c(c2C=C(c2[nH]c4c(c2C=1)cccc4)C(OC)=O)cccc
3)C
InChI:   InChI=1/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.20967e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.418 g/mol  logS: -5.9551  SlogP: 4.3898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247063  Sterimol/B1: 2.17823  Sterimol/B2: 2.47908  Sterimol/B3: 3.85046
  Sterimol/B4: 11.91  Sterimol/L: 16.8502 
 
 Surface and Volume Properties
  Accessible surface: 650.016  Positive charged surface: 359.355  Negative charged surface: 278.747  Volume: 368.5
  Hydrophobic surface: 568.964  Hydrophilic surface: 81.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.