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PUBCHEM-ZINC03143516

 MMsINC code: MMs03000937
Type: Neutral
Formula: C30H26N2O4
SMILES:   o1c(ccc1\C=N\c1cc2nc(oc2cc1)-c1ccc(cc1)C)-c1ccc(cc1)C(OCCCC)
=O
InChI:   InChI=1/C30H26N2O4/c1-3-4-17-34-30(33)23-11-9-21(10-12-23)27-16-14-25(35-27)19-31-24-13-15-28-26(18-24)32-29(36-28)22-7-5-20(2)6-8-22/h5-16,18-19H,3-4,17H2,1-2H3/b31-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.548 g/mol  logS: -10.6719  SlogP: 7.77072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737231  Sterimol/B1: 2.73533  Sterimol/B2: 3.43399  Sterimol/B3: 4.1216
  Sterimol/B4: 7.19548  Sterimol/L: 30.0704 
 
 Surface and Volume Properties
  Accessible surface: 869.385  Positive charged surface: 528.902  Negative charged surface: 340.483  Volume: 469.75
  Hydrophobic surface: 747.391  Hydrophilic surface: 121.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.