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NANOSIN-ZINC01958459

 MMsINC code: MMs02200956
Type: Neutral
Formula: C25H27N2O4+
SMILES:   O1CCOc2c1cc(cc2)C(=O)C[n+]1cc(n2CCCCCc12)-c1ccc(OC)cc1
InChI:   InChI=1/C25H27N2O4/c1-29-20-9-6-18(7-10-20)21-16-26(25-5-3-2-4-12-27(21)25)17-22(28)19-8-11-23-24(15-19)31-14-13-30-23/h6-11,15-16H,2-5,12-14,17H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -5.16814  SlogP: 4.36447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558955  Sterimol/B1: 2.20529  Sterimol/B2: 3.74939  Sterimol/B3: 4.38835
  Sterimol/B4: 10.4428  Sterimol/L: 20.8432 
 
 Surface and Volume Properties
  Accessible surface: 700.298  Positive charged surface: 520.263  Negative charged surface: 180.036  Volume: 404.25
  Hydrophobic surface: 618.837  Hydrophilic surface: 81.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.