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IBS-ZINC06673564

 MMsINC code: MMs01966170
Type: Ionized
Formula: C26H37N2O2+
SMILES:   O1CCC(CC1(C)C)(CC[NH+]1CCN(CC1)c1ccccc1)c1ccccc1OC
InChI:   InChI=1/C26H36N2O2/c1-25(2)21-26(14-20-30-25,23-11-7-8-12-24(23)29-3)13-15-27-16-18-28(19-17-27)22-9-5-4-6-10-22/h4-12H,13-21H2,1-3H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.594 g/mol  logS: -4.51471  SlogP: 3.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132026  Sterimol/B1: 2.87209  Sterimol/B2: 4.8248  Sterimol/B3: 5.15973
  Sterimol/B4: 9.45592  Sterimol/L: 16.7608 
 
 Surface and Volume Properties
  Accessible surface: 716.355  Positive charged surface: 535.708  Negative charged surface: 180.647  Volume: 444.5
  Hydrophobic surface: 651.723  Hydrophilic surface: 64.632
 
 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: 1
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Parent related molecule:


MMs01966169
IBS-ZINC06673564