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PUBCHEM-ZINC03785792

 MMsINC code: MMs03076133
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.124 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: 0.0760013  Sterimol/B1: 2.4909  Sterimol/B2: 3.41717  Sterimol/B3: 4.62493
  Sterimol/B4: 10.7128  Sterimol/L: 18.4781 
 
 Surface and Volume Properties
  Accessible surface: 709.528  Positive charged surface: 490.213  Negative charged surface: 219.314  Volume: 416.125
  Hydrophobic surface: 672.942  Hydrophilic surface: 36.586
 
 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:


MMs03076132
PUBCHEM-ZINC03785792