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IBS-ZINC06670331

 MMsINC code: MMs01965738
Type: Neutral
Formula: C19H23N4+
SMILES:   [nH+]1c(NCc2ncccc2)c(c2c(CCCC2)c1CCC)C#N
InChI:   InChI=1/C19H22N4/c1-2-7-18-16-10-4-3-9-15(16)17(12-20)19(23-18)22-13-14-8-5-6-11-21-14/h5-6,8,11H,2-4,7,9-10,13H2,1H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -3.81685  SlogP: 3.47709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030374  Sterimol/B1: 2.06639  Sterimol/B2: 2.46853  Sterimol/B3: 3.24371
  Sterimol/B4: 10.1064  Sterimol/L: 16.3551 
 
 Surface and Volume Properties
  Accessible surface: 590.993  Positive charged surface: 422.582  Negative charged surface: 168.411  Volume: 320.875
  Hydrophobic surface: 477.603  Hydrophilic surface: 113.39
 
 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


MMs01965739
IBS-ZINC06670331