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PUBCHEM-ZINC05902892

 MMsINC code: MMs03436887
Type: Neutral
Formula: C28H21N2O+
SMILES:   O=C(C[n+]1ccc(nc1)-c1ccc(cc1)-c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H21N2O/c31-28(26-15-12-22-8-4-5-9-25(22)18-26)19-30-17-16-27(29-20-30)24-13-10-23(11-14-24)21-6-2-1-3-7-21/h1-18,20H,19H2/q+1

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Potential Energy
Epot(MMFF94)=129.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.489 g/mol  logS: -8.95605  SlogP: 6.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322393  Sterimol/B1: 3.52079  Sterimol/B2: 3.71385  Sterimol/B3: 3.85076
  Sterimol/B4: 4.54062  Sterimol/L: 24.6455 
 
 Surface and Volume Properties
  Accessible surface: 712.113  Positive charged surface: 371.155  Negative charged surface: 312.958  Volume: 403.875
  Hydrophobic surface: 633.251  Hydrophilic surface: 78.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.