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CHEMBRIDGE-ZINC04792816

 MMsINC code: MMs00786839
Type: Neutral
Formula: C24H21NO3
SMILES:   Oc1c2c(ccc1Nc1ccc(cc1)C(C)(C)C)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C24H21NO3/c1-24(2,3)14-8-10-15(11-9-14)25-19-13-12-18-20(23(19)28)22(27)17-7-5-4-6-16(17)21(18)26/h4-13,25,28H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -7.16295  SlogP: 5.2087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268994  Sterimol/B1: 2.14713  Sterimol/B2: 4.10403  Sterimol/B3: 4.85928
  Sterimol/B4: 5.05581  Sterimol/L: 19.5138 
 
 Surface and Volume Properties
  Accessible surface: 618.134  Positive charged surface: 369.732  Negative charged surface: 248.402  Volume: 360.625
  Hydrophobic surface: 453.535  Hydrophilic surface: 164.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.