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NCID-ZINC01905268

 MMsINC code: MMs02377352
Type: Ionized
Formula: C28H30NO2+
SMILES:   O1c2c(C=C(C1c1ccc(OCC[NH+]3CCCCC3)cc1)c1ccccc1)cccc2
InChI:   InChI=1/C28H29NO2/c1-3-9-22(10-4-1)26-21-24-11-5-6-12-27(24)31-28(26)23-13-15-25(16-14-23)30-20-19-29-17-7-2-8-18-29/h1,3-6,9-16,21,28H,2,7-8,17-20H2/p+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.553 g/mol  logS: -6.2869  SlogP: 4.904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738329  Sterimol/B1: 2.54757  Sterimol/B2: 3.91879  Sterimol/B3: 4.02836
  Sterimol/B4: 11.4194  Sterimol/L: 18.553 
 
 Surface and Volume Properties
  Accessible surface: 739.926  Positive charged surface: 516.757  Negative charged surface: 223.169  Volume: 432.75
  Hydrophobic surface: 711.17  Hydrophilic surface: 28.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02377351
NCID-ZINC01905268