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PUBCHEM-ZINC01142147

 MMsINC code: MMs02778178
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C26H25N3O2/c1-18-27-23-8-4-6-10-25(23)28(18)16-21(30)17-29-24-9-5-3-7-20(24)15-26(29)19-11-13-22(31-2)14-12-19/h3-15,21,30H,16-17H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.91215  SlogP: 5.56892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588227  Sterimol/B1: 2.55534  Sterimol/B2: 2.95476  Sterimol/B3: 4.02189
  Sterimol/B4: 11.7076  Sterimol/L: 17.3093 
 
 Surface and Volume Properties
  Accessible surface: 671.495  Positive charged surface: 402.496  Negative charged surface: 263.407  Volume: 411.25
  Hydrophobic surface: 616.15  Hydrophilic surface: 55.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.