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IBS-ZINC00536546

 MMsINC code: MMs01749681
Type: Ionized
Formula: C19H26N5O+
SMILES:   O(CC)c1cc2c3ncnc(NCC4[NH+](CCC4)CC)c3[nH]c2cc1
InChI:   InChI=1/C19H25N5O/c1-3-24-9-5-6-13(24)11-20-19-18-17(21-12-22-19)15-10-14(25-4-2)7-8-16(15)23-18/h7-8,10,12-13,23H,3-6,9,11H2,1-2H3,(H,20,21,22)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -3.63152  SlogP: 1.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187554  Sterimol/B1: 2.44754  Sterimol/B2: 3.64068  Sterimol/B3: 3.8522
  Sterimol/B4: 5.97474  Sterimol/L: 20.6976 
 
 Surface and Volume Properties
  Accessible surface: 639.795  Positive charged surface: 484.401  Negative charged surface: 150.159  Volume: 347.125
  Hydrophobic surface: 475.192  Hydrophilic surface: 164.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01749680
IBS-ZINC00536546