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IBS-ZINC01836149

 MMsINC code: MMs01778492
Type: Ionized
Formula: C18H30N2O+2
SMILES:   O1CCc2c(cccc2)C1C[NH2+]CCC[NH+]1CCCCC1
InChI:   InChI=1/C18H28N2O/c1-4-11-20(12-5-1)13-6-10-19-15-18-17-8-3-2-7-16(17)9-14-21-18/h2-3,7-8,18-19H,1,4-6,9-15H2/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.451 g/mol  logS: -2.25692  SlogP: 0.41817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336498  Sterimol/B1: 2.23649  Sterimol/B2: 3.52287  Sterimol/B3: 4.24974
  Sterimol/B4: 5.46685  Sterimol/L: 18.8101 
 
 Surface and Volume Properties
  Accessible surface: 601.456  Positive charged surface: 497.392  Negative charged surface: 104.064  Volume: 321
  Hydrophobic surface: 551.286  Hydrophilic surface: 50.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01778491
IBS-ZINC01836149