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ASINEX-ZINC00525027

 MMsINC code: MMs00138008
Type: Neutral
Formula: C18H23N4+
SMILES:   [nH+]1c2c(n(CC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C18H22N4/c1-4-22-17-8-6-5-7-16(17)20-18(22)19-13-14-9-11-15(12-10-14)21(2)3/h5-12H,4,13H2,1-3H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.41 g/mol  logS: -4.09492  SlogP: 3.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571283  Sterimol/B1: 2.50244  Sterimol/B2: 3.3088  Sterimol/B3: 3.93224
  Sterimol/B4: 7.49352  Sterimol/L: 18.0898 
 
 Surface and Volume Properties
  Accessible surface: 589.887  Positive charged surface: 440.101  Negative charged surface: 149.787  Volume: 316.875
  Hydrophobic surface: 512.175  Hydrophilic surface: 77.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00138009
ASINEX-ZINC00525027