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IFLAB-ZINC02719591

 MMsINC code: MMs02001359
Type: Neutral
Formula: C15H18N5+
SMILES:   [nH+]1c2ncnc(Nc3ccc(cc3)CCCC)c2[nH]c1
InChI:   InChI=1/C15H17N5/c1-2-3-4-11-5-7-12(8-6-11)20-15-13-14(17-9-16-13)18-10-19-15/h5-10H,2-4H2,1H3,(H2,16,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -5.39871  SlogP: 2.85817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323568  Sterimol/B1: 2.13897  Sterimol/B2: 4.36766  Sterimol/B3: 4.53896
  Sterimol/B4: 4.73869  Sterimol/L: 17.9954 
 
 Surface and Volume Properties
  Accessible surface: 540.918  Positive charged surface: 410.855  Negative charged surface: 130.063  Volume: 271.75
  Hydrophobic surface: 335.48  Hydrophilic surface: 205.438
 
 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


MMs02001360
IFLAB-ZINC02719591