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PUBCHEM-ZINC01448247

 MMsINC code: MMs02806624
Type: Neutral
Formula: C28H23N3O
SMILES:   O=C1N(CC(C1)c1nc2c(n1Cc1cc3c(cc1)cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C28H23N3O/c32-27-17-23(19-30(27)24-10-2-1-3-11-24)28-29-25-12-6-7-13-26(25)31(28)18-20-14-15-21-8-4-5-9-22(21)16-20/h1-16,23H,17-19H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.00698  SlogP: 6.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127224  Sterimol/B1: 2.94573  Sterimol/B2: 5.18016  Sterimol/B3: 5.95645
  Sterimol/B4: 7.7871  Sterimol/L: 16.4395 
 
 Surface and Volume Properties
  Accessible surface: 682.155  Positive charged surface: 371.611  Negative charged surface: 298.998  Volume: 414.375
  Hydrophobic surface: 619.903  Hydrophilic surface: 62.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.