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CHEMDIV-ZINC04911055

 MMsINC code: MMs00964628
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NC1CCCCCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C26H31N3O/c1-18-14-15-23(19(2)16-18)28-25-17-22(21-12-8-9-13-24(21)29-25)26(30)27-20-10-6-4-3-5-7-11-20/h8-9,12-17,20H,3-7,10-11H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -7.1871  SlogP: 6.43794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396587  Sterimol/B1: 3.89544  Sterimol/B2: 3.96476  Sterimol/B3: 4.82662
  Sterimol/B4: 7.7451  Sterimol/L: 19.5382 
 
 Surface and Volume Properties
  Accessible surface: 707.139  Positive charged surface: 460.648  Negative charged surface: 240.931  Volume: 410.375
  Hydrophobic surface: 654.684  Hydrophilic surface: 52.455
 
 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.