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AURORAFEINCHEMIE-ZINC03953776

 MMsINC code: MMs00458406
Type: Neutral
Formula: C30H18N2O3
SMILES:   OC=1c2c3n(c4c(c3cc(-c3c5c(ncc3)cccc5)c2O)cccc4)C(=O)C=1c1ccc
cc1
InChI:   InChI=1/C30H18N2O3/c33-28-22(18-14-15-31-23-12-6-4-10-19(18)23)16-21-20-11-5-7-13-24(20)32-27(21)26(28)29(34)25(30(32)35)17-8-2-1-3-9-17/h1-16,33-34H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.485 g/mol  logS: -8.53554  SlogP: 6.7954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093001  Sterimol/B1: 2.43012  Sterimol/B2: 4.31966  Sterimol/B3: 4.51926
  Sterimol/B4: 11.384  Sterimol/L: 17.0768 
 
 Surface and Volume Properties
  Accessible surface: 698.481  Positive charged surface: 376.739  Negative charged surface: 305.508  Volume: 421.875
  Hydrophobic surface: 600.269  Hydrophilic surface: 98.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.