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IBS-ZINC05209331

 MMsINC code: MMs01931160
Type: Ionized
Formula: C23H30N3O2+
SMILES:   O(CCCn1c2c(nc1C[NH+]1CCCCC1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H29N3O2/c1-27-19-10-12-20(13-11-19)28-17-7-16-26-22-9-4-3-8-21(22)24-23(26)18-25-14-5-2-6-15-25/h3-4,8-13H,2,5-7,14-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -4.22849  SlogP: 3.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512075  Sterimol/B1: 2.63205  Sterimol/B2: 4.08655  Sterimol/B3: 5.00968
  Sterimol/B4: 9.06464  Sterimol/L: 20.3196 
 
 Surface and Volume Properties
  Accessible surface: 712.499  Positive charged surface: 533.918  Negative charged surface: 178.581  Volume: 394.625
  Hydrophobic surface: 669.788  Hydrophilic surface: 42.711
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01931159
IBS-ZINC05209331