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MDPI-ZINC03851836

 MMsINC code: MMs02183520
Type: Neutral
Formula: C19H26N5+
SMILES:   [NH+](Cc1ccccc1)(Cn1nc(cc1C)C)Cn1nc(cc1C)C
InChI:   InChI=1/C19H25N5/c1-15-10-17(3)23(20-15)13-22(12-19-8-6-5-7-9-19)14-24-18(4)11-16(2)21-24/h5-11H,12-14H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -2.14528  SlogP: 2.81278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315296  Sterimol/B1: 2.22244  Sterimol/B2: 2.31867  Sterimol/B3: 6.90409
  Sterimol/B4: 7.61354  Sterimol/L: 13.9754 
 
 Surface and Volume Properties
  Accessible surface: 574.658  Positive charged surface: 385.54  Negative charged surface: 189.117  Volume: 347.875
  Hydrophobic surface: 544.003  Hydrophilic surface: 30.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02183521
MDPI-ZINC03851836