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ASINEX-ZINC05027633

 MMsINC code: MMs00439149
Type: Neutral
Formula: C18H21N6+
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1CCCCc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C18H20N6/c19-11-5-7-13-15(9-11)23-17(21-13)3-1-2-4-18-22-14-8-6-12(20)10-16(14)24-18/h5-10H,1-4,19-20H2,(H,21,23)(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.408 g/mol  logS: -3.57323  SlogP: 2.58804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203187  Sterimol/B1: 3.32361  Sterimol/B2: 3.41297  Sterimol/B3: 3.44222
  Sterimol/B4: 4.50209  Sterimol/L: 21.3091 
 
 Surface and Volume Properties
  Accessible surface: 632.497  Positive charged surface: 461.204  Negative charged surface: 171.292  Volume: 319.75
  Hydrophobic surface: 391.249  Hydrophilic surface: 241.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00439150
ASINEX-ZINC05027633