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IBS-ZINC06624524

 MMsINC code: MMs01958632
Type: Ionized
Formula: C20H27N2O2+
SMILES:   O(CCC[NH+]1CCCCC1c1cccnc1)c1cc(OC)ccc1
InChI:   InChI=1/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.448 g/mol  logS: -2.82482  SlogP: 2.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556295  Sterimol/B1: 2.97596  Sterimol/B2: 4.36726  Sterimol/B3: 4.83066
  Sterimol/B4: 7.08522  Sterimol/L: 17.8338 
 
 Surface and Volume Properties
  Accessible surface: 632.515  Positive charged surface: 487.497  Negative charged surface: 145.017  Volume: 347.25
  Hydrophobic surface: 589.08  Hydrophilic surface: 43.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01958631
IBS-ZINC06624524