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PUBCHEM-ZINC05274376

 MMsINC code: MMs03229422
Type: Neutral
Formula: C26H21N3O2
SMILES:   O=C/1Nc2c(cc(cc2)C)\C\1=C/C1=Nc2c(cccc2)C(=O)N1CCc1ccccc1
InChI:   InChI=1/C26H21N3O2/c1-17-11-12-23-20(15-17)21(25(30)28-23)16-24-27-22-10-6-5-9-19(22)26(31)29(24)14-13-18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,28,30)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.02299  SlogP: 4.75919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344427  Sterimol/B1: 2.25579  Sterimol/B2: 3.71344  Sterimol/B3: 5.49284
  Sterimol/B4: 9.10544  Sterimol/L: 16.6217 
 
 Surface and Volume Properties
  Accessible surface: 670.911  Positive charged surface: 388.307  Negative charged surface: 282.605  Volume: 396.5
  Hydrophobic surface: 577.891  Hydrophilic surface: 93.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.