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CHEMDIV-ZINC02490191

MMsINC code: MMs00881286

Type: Neutral
Formula: C29H20N2O3
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(cc1)C(=O)c1cc
ccc1
InChI:   InChI=1/C29H20N2O3/c32-27(21-9-5-2-6-10-21)22-13-11-20(12-14-22)26-25(19-7-3-1-4-8-19)30-28(31-26)23-15-17-24(18-16-23)29(33)34/h1-18H,(H,30,31)(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.49 g/mol  logS: -9.50733  SlogP: 6.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447917  Sterimol/B1: 2.42383  Sterimol/B2: 3.60587  Sterimol/B3: 4.92105
  Sterimol/B4: 10.5607  Sterimol/L: 21.0543 
 
 Surface and Volume Properties
  Accessible surface: 745.584  Positive charged surface: 395.903  Negative charged surface: 349.681  Volume: 425.25
  Hydrophobic surface: 593.437  Hydrophilic surface: 152.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00881287
CHEMDIV-ZINC02490191