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PUBCHEM-ZINC05138897

 MMsINC code: MMs03210902
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1C2=CC(=N)C=CC2=C(c2c1cc(N)cc2)c1ccccc1C(OCCCCC)=O
InChI:   InChI=1/C25H24N2O3/c1-2-3-6-13-29-25(28)19-8-5-4-7-18(19)24-20-11-9-16(26)14-22(20)30-23-15-17(27)10-12-21(23)24/h4-5,7-12,14-15,26H,2-3,6,13,27H2,1H3/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -7.59094  SlogP: 5.10086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289309  Sterimol/B1: 3.7633  Sterimol/B2: 4.74831  Sterimol/B3: 7.86326
  Sterimol/B4: 8.19972  Sterimol/L: 17.0149 
 
 Surface and Volume Properties
  Accessible surface: 696.965  Positive charged surface: 461.688  Negative charged surface: 232.932  Volume: 391.5
  Hydrophobic surface: 534.901  Hydrophilic surface: 162.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.