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ASINEX-ZINC00894512

 MMsINC code: MMs00210886
Type: Neutral
Formula: C32H24N2O3
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc(cc1)-c1ccc(NC(=
O)C)cc1
InChI:   InChI=1/C32H24N2O3/c1-18(35)33-21-14-10-19(11-15-21)20-12-16-22(17-13-20)34-31(36)29-27-23-6-2-3-7-24(23)28(30(29)32(34)37)26-9-5-4-8-25(26)27/h2-17,27-30H,1H3,(H,33,35)/t27-,28+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.555 g/mol  logS: -7.81858  SlogP: 5.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058006  Sterimol/B1: 4.11308  Sterimol/B2: 5.03064  Sterimol/B3: 5.04891
  Sterimol/B4: 5.57238  Sterimol/L: 22.7064 
 
 Surface and Volume Properties
  Accessible surface: 761.585  Positive charged surface: 405.266  Negative charged surface: 346.098  Volume: 457.375
  Hydrophobic surface: 649.446  Hydrophilic surface: 112.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.