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IBS-ZINC02256306

 MMsINC code: MMs01816471
Type: Neutral
Formula: C28H37N2O2+
SMILES:   O(CC)c1ccc(cc1)-c1cc([n+](CCN(CC)CC)c(c1)C)-c1ccc(OCC)cc1
InChI:   InChI=1/C28H37N2O2/c1-6-29(7-2)18-19-30-22(5)20-25(23-10-14-26(15-11-23)31-8-3)21-28(30)24-12-16-27(17-13-24)32-9-4/h10-17,20-21H,6-9,18-19H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.616 g/mol  logS: -6.4388  SlogP: 6.02212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479275  Sterimol/B1: 2.54373  Sterimol/B2: 2.95915  Sterimol/B3: 5.63956
  Sterimol/B4: 10.6612  Sterimol/L: 19.7998 
 
 Surface and Volume Properties
  Accessible surface: 786.673  Positive charged surface: 523.712  Negative charged surface: 250.484  Volume: 461.875
  Hydrophobic surface: 670.379  Hydrophilic surface: 116.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01816472
IBS-ZINC02256306