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CHEMDIV-ZINC06941025

 MMsINC code: MMs01066144
Type: Neutral
Formula: C25H28N2O3
SMILES:   o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C25H28N2O3/c1-17-13-18(2)15-27(14-17)25(28)21-11-9-20(10-12-21)24-26-23(19(3)30-24)16-29-22-7-5-4-6-8-22/h4-12,17-18H,13-16H2,1-3H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.36749  SlogP: 5.61352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418623  Sterimol/B1: 2.1777  Sterimol/B2: 2.69514  Sterimol/B3: 4.85737
  Sterimol/B4: 7.46916  Sterimol/L: 21.67 
 
 Surface and Volume Properties
  Accessible surface: 726.844  Positive charged surface: 465.878  Negative charged surface: 260.966  Volume: 406
  Hydrophobic surface: 620.472  Hydrophilic surface: 106.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.