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ASINEX-ZINC00117841

 MMsINC code: MMs00077709
Type: Neutral
Formula: C19H20N5+
SMILES:   [NH2+]=C(Nc1ccccc1-c1ccccc1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C19H19N5/c1-13-12-14(2)22-19(21-13)24-18(20)23-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,1-2H3,(H3,20,21,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-37.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.404 g/mol  logS: -5.98618  SlogP: 2.39954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125671  Sterimol/B1: 3.18236  Sterimol/B2: 3.97773  Sterimol/B3: 4.24175
  Sterimol/B4: 8.40931  Sterimol/L: 15.0718 
 
 Surface and Volume Properties
  Accessible surface: 558.301  Positive charged surface: 375.569  Negative charged surface: 180.135  Volume: 326.75
  Hydrophobic surface: 450.676  Hydrophilic surface: 107.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00077710
ASINEX-ZINC00117841