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CHEMDIV-ZINC02937369

 MMsINC code: MMs00894046
Type: Neutral
Formula: C30H30N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)Cc1c2c([nH]c1)cccc2)CC(=O)
c1ccccc1
InChI:   InChI=1/C30H30N2O4/c1-30(2,3)23-15-13-21(14-16-23)28(34)32-26(17-22-18-31-25-12-8-7-11-24(22)25)29(35)36-19-27(33)20-9-5-4-6-10-20/h4-16,18,26,31H,17,19H2,1-3H3,(H,32,34)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.58 g/mol  logS: -8.17728  SlogP: 5.23257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353607  Sterimol/B1: 2.14888  Sterimol/B2: 2.8473  Sterimol/B3: 5.29597
  Sterimol/B4: 9.66774  Sterimol/L: 21.7005 
 
 Surface and Volume Properties
  Accessible surface: 775.613  Positive charged surface: 473.174  Negative charged surface: 299.641  Volume: 474.5
  Hydrophobic surface: 592.199  Hydrophilic surface: 183.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.