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IBS-ZINC05396092

 MMsINC code: MMs01945467
Type: Ionized
Formula: C19H26N5O+
SMILES:   O(CC)c1cc2c3ncnc(NCC[NH+]4CCCCC4)c3[nH]c2cc1
InChI:   InChI=1/C19H25N5O/c1-2-25-14-6-7-16-15(12-14)17-18(23-16)19(22-13-21-17)20-8-11-24-9-4-3-5-10-24/h6-7,12-13,23H,2-5,8-11H2,1H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -3.50608  SlogP: 1.9905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150866  Sterimol/B1: 3.23747  Sterimol/B2: 3.38532  Sterimol/B3: 4.61952
  Sterimol/B4: 5.11217  Sterimol/L: 22.1362 
 
 Surface and Volume Properties
  Accessible surface: 651.166  Positive charged surface: 504.637  Negative charged surface: 140.019  Volume: 344.5
  Hydrophobic surface: 497.904  Hydrophilic surface: 153.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01945466
IBS-ZINC05396092