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IBS-ZINC06673567

 MMsINC code: MMs01966172
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.235 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: 0.128111  Sterimol/B1: 2.37376  Sterimol/B2: 4.32578  Sterimol/B3: 5.64431
  Sterimol/B4: 9.52847  Sterimol/L: 17.794 
 
 Surface and Volume Properties
  Accessible surface: 708.541  Positive charged surface: 529.521  Negative charged surface: 179.02  Volume: 441.125
  Hydrophobic surface: 644.123  Hydrophilic surface: 64.418
 
 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:


MMs01966171
IBS-ZINC06673567