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NCID-ZINC01629566

 MMsINC code: MMs02275083
Type: Neutral
Formula: C29H24N2O3
SMILES:   O(C)c1cc2c3c4c(c5c(c3[nH]c2cc1)C(=O)N(C5=O)c1ccccc1)cc(cc4)C
(C)(C)C
InChI:   InChI=1/C29H24N2O3/c1-29(2,3)16-10-12-19-20(14-16)24-25(28(33)31(27(24)32)17-8-6-5-7-9-17)26-23(19)21-15-18(34-4)11-13-22(21)30-26/h5-15,30H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.522 g/mol  logS: -9.84301  SlogP: 6.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229388  Sterimol/B1: 2.50613  Sterimol/B2: 3.62363  Sterimol/B3: 3.62468
  Sterimol/B4: 12.223  Sterimol/L: 19.4512 
 
 Surface and Volume Properties
  Accessible surface: 714.643  Positive charged surface: 417.122  Negative charged surface: 274.193  Volume: 428.875
  Hydrophobic surface: 579.533  Hydrophilic surface: 135.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.