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NANOSIN-ZINC04737553

 MMsINC code: MMs02210004
Type: Neutral
Formula: C24H28N3O+
SMILES:   O1C2=CC(=[N+](CC)CC)C=CC2=Nc2c3c(cccc3)c(N(CC)CC)cc12
InChI:   InChI=1/C24H28N3O/c1-5-26(6-2)17-13-14-20-22(15-17)28-23-16-21(27(7-3)8-4)18-11-9-10-12-19(18)24(23)25-20/h9-16H,5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -6.99585  SlogP: 5.0979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535814  Sterimol/B1: 2.33902  Sterimol/B2: 2.37374  Sterimol/B3: 6.00938
  Sterimol/B4: 9.20685  Sterimol/L: 17.5229 
 
 Surface and Volume Properties
  Accessible surface: 667.054  Positive charged surface: 453.31  Negative charged surface: 207.241  Volume: 386.75
  Hydrophobic surface: 554.782  Hydrophilic surface: 112.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.