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IBS-ZINC02256306

 MMsINC code: MMs01816472
Type: Ionized
Formula: C28H38N2O2+2
SMILES:   O(CC)c1ccc(cc1)-c1cc([n+](CC[NH+](CC)CC)c(c1)C)-c1ccc(OCC)cc
1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.624 g/mol  logS: -6.41441  SlogP: 4.60502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065472  Sterimol/B1: 3.05565  Sterimol/B2: 3.96278  Sterimol/B3: 5.95405
  Sterimol/B4: 9.8542  Sterimol/L: 20.2347 
 
 Surface and Volume Properties
  Accessible surface: 801.441  Positive charged surface: 573.054  Negative charged surface: 222.868  Volume: 476.125
  Hydrophobic surface: 683.158  Hydrophilic surface: 118.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs01816471
IBS-ZINC02256306