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ENAMINE-ZINC01408195

 MMsINC code: MMs01239906
Type: Neutral
Formula: C19H23N6+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1ccc(N(CC)CC)cc1)N)cccc2
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+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.435 g/mol  logS: -4.89931  SlogP: 2.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163835  Sterimol/B1: 2.50375  Sterimol/B2: 4.48257  Sterimol/B3: 6.12817
  Sterimol/B4: 7.77267  Sterimol/L: 13.3611 
 
 Surface and Volume Properties
  Accessible surface: 601.612  Positive charged surface: 427.847  Negative charged surface: 173.765  Volume: 338.25
  Hydrophobic surface: 388.449  Hydrophilic surface: 213.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01239907
ENAMINE-ZINC01408195