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NCID-ZINC01618844

 MMsINC code: MMs02267482
Type: Neutral
Formula: C28H23N3O
SMILES:   O=C(Nc1ccccc1)N1C(C(N=C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H23N3O/c32-28(29-24-19-11-4-12-20-24)31-26(22-15-7-2-8-16-22)25(21-13-5-1-6-14-21)30-27(31)23-17-9-3-10-18-23/h1-20,25-26H,(H,29,32)/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.25682  SlogP: 6.6545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222295  Sterimol/B1: 2.37179  Sterimol/B2: 6.52859  Sterimol/B3: 7.05549
  Sterimol/B4: 7.9025  Sterimol/L: 16.2011 
 
 Surface and Volume Properties
  Accessible surface: 678.01  Positive charged surface: 376.89  Negative charged surface: 301.12  Volume: 416.875
  Hydrophobic surface: 652.737  Hydrophilic surface: 25.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.