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IBS-ZINC04741630

MMsINC code: MMs01891309

Type: Neutral
Formula: C19H24N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C19H22N6/c1-3-24(4-2)14-11-9-13(10-12-14)17-22-18(20)23-19-21-15-7-5-6-8-16(15)25(17)19/h5-12,17H,3-4H2,1-2H3,(H3,20,21,22,23)/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-93.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.443 g/mol  logS: -4.87492  SlogP: 0.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165118  Sterimol/B1: 2.51669  Sterimol/B2: 4.36428  Sterimol/B3: 6.30859
  Sterimol/B4: 7.82204  Sterimol/L: 13.4745 
 
 Surface and Volume Properties
  Accessible surface: 600.608  Positive charged surface: 443.078  Negative charged surface: 157.529  Volume: 339.75
  Hydrophobic surface: 386.783  Hydrophilic surface: 213.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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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Ions/Tautomers related molecules: no related molecules available.