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NIH-ZINC04967266

 MMsINC code: MMs02536315
Type: Neutral
Formula: C20H22N5+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C20H21N5/c1-16-15-18(17-7-3-2-4-8-17)23-20(22-16)25-13-11-24(12-14-25)19-9-5-6-10-21-19/h2-10,15H,11-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.431 g/mol  logS: -4.42478  SlogP: 2.59272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298699  Sterimol/B1: 2.09639  Sterimol/B2: 2.93962  Sterimol/B3: 3.11225
  Sterimol/B4: 9.56334  Sterimol/L: 18.3838 
 
 Surface and Volume Properties
  Accessible surface: 621.96  Positive charged surface: 442.675  Negative charged surface: 174.099  Volume: 338.25
  Hydrophobic surface: 530.606  Hydrophilic surface: 91.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02536316
NIH-ZINC04967266