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ASINEX-ZINC00463155

 MMsINC code: MMs00135830
Type: Neutral
Formula: C19H23N5+2
SMILES:   [nH+]1c2c(n(C)c1CNc1[nH+]c3c(n1C(C)C)cccc3)cccc2
InChI:   InChI=1/C19H21N5/c1-13(2)24-17-11-7-5-9-15(17)22-19(24)20-12-18-21-14-8-4-6-10-16(14)23(18)3/h4-11,13H,12H2,1-3H3,(H,20,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -4.61586  SlogP: 3.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103231  Sterimol/B1: 2.58028  Sterimol/B2: 3.3852  Sterimol/B3: 5.1796
  Sterimol/B4: 7.55218  Sterimol/L: 17.5252 
 
 Surface and Volume Properties
  Accessible surface: 596.718  Positive charged surface: 414.242  Negative charged surface: 182.476  Volume: 330.125
  Hydrophobic surface: 461.048  Hydrophilic surface: 135.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00135831
ASINEX-ZINC00463155