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ASINEX-ZINC00521667

 MMsINC code: MMs00137878
Type: Neutral
Formula: C19H21N4+
SMILES:   [nH+]1c2c(n(C(C)C)c1NCc1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C19H20N4/c1-13(2)23-18-10-6-5-9-17(18)22-19(23)21-12-14-11-20-16-8-4-3-7-15(14)16/h3-11,13,20H,12H2,1-2H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.41522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.405 g/mol  logS: -4.78462  SlogP: 4.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145712  Sterimol/B1: 2.1234  Sterimol/B2: 2.9892  Sterimol/B3: 6.72078
  Sterimol/B4: 6.74022  Sterimol/L: 15.9089 
 
 Surface and Volume Properties
  Accessible surface: 565.411  Positive charged surface: 355.991  Negative charged surface: 206.062  Volume: 316.5
  Hydrophobic surface: 443.876  Hydrophilic surface: 121.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00137879
ASINEX-ZINC00521667