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PUBCHEM-ZINC06096051

 MMsINC code: MMs03542151
Type: Ionized
Formula: C27H28NO2+
SMILES:   O1c2c(C=C(C1c1ccc(OCC[NH+]3CCCC3)cc1)c1ccccc1)cccc2
InChI:   InChI=1/C27H27NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,20,27H,6-7,16-19H2/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.526 g/mol  logS: -6.08513  SlogP: 4.5139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790181  Sterimol/B1: 2.5301  Sterimol/B2: 3.60739  Sterimol/B3: 4.40086
  Sterimol/B4: 11.2322  Sterimol/L: 18.9854 
 
 Surface and Volume Properties
  Accessible surface: 708.036  Positive charged surface: 492.079  Negative charged surface: 215.957  Volume: 418.875
  Hydrophobic surface: 673.446  Hydrophilic surface: 34.59
 
 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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MMs03542150
PUBCHEM-ZINC06096051