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PUBCHEM-ZINC04600177

 MMsINC code: MMs03140248
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCCOc1ccccc1\C=N\NC(=O)Nc1ccccc1)c1c(cccc1C)C
InChI:   InChI=1/C25H27N3O3/c1-19-10-8-11-20(2)24(19)31-17-9-16-30-23-15-7-6-12-21(23)18-26-28-25(29)27-22-13-4-3-5-14-22/h3-8,10-15,18H,9,16-17H2,1-2H3,(H2,27,28,29)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.85314  SlogP: 5.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108359  Sterimol/B1: 2.22914  Sterimol/B2: 5.50475  Sterimol/B3: 7.20346
  Sterimol/B4: 8.67605  Sterimol/L: 17.1133 
 
 Surface and Volume Properties
  Accessible surface: 706.637  Positive charged surface: 430.867  Negative charged surface: 275.77  Volume: 421.375
  Hydrophobic surface: 615.733  Hydrophilic surface: 90.904
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.