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PUBCHEM-ZINC01459806

 MMsINC code: MMs02808502
Type: Neutral
Formula: C25H26N2O3
SMILES:   O1CCOc2c1cc(cc2)-c1nc2c(cccc2)c(c1)C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C25H26N2O3/c1-16-6-5-7-17(2)27(16)25(28)20-15-22(26-21-9-4-3-8-19(20)21)18-10-11-23-24(14-18)30-13-12-29-23/h3-4,8-11,14-17H,5-7,12-13H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -6.06691  SlogP: 5.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746408  Sterimol/B1: 2.39082  Sterimol/B2: 4.32485  Sterimol/B3: 5.921
  Sterimol/B4: 8.17238  Sterimol/L: 16.7931 
 
 Surface and Volume Properties
  Accessible surface: 651.865  Positive charged surface: 434.261  Negative charged surface: 207.524  Volume: 390.375
  Hydrophobic surface: 566.521  Hydrophilic surface: 85.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.