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PUBCHEM-ZINC05934989

 MMsINC code: MMs03452520
Type: Ionized
Formula: C17H20N3+
SMILES:   [NH3+]CCCCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C17H19N3/c18-11-5-6-12-19-17-13-7-1-3-9-15(13)20-16-10-4-2-8-14(16)17/h1-4,7-10H,5-6,11-12,18H2,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -3.68707  SlogP: 2.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437254  Sterimol/B1: 2.52078  Sterimol/B2: 2.9392  Sterimol/B3: 2.9877
  Sterimol/B4: 9.86761  Sterimol/L: 15.0915 
 
 Surface and Volume Properties
  Accessible surface: 537.569  Positive charged surface: 376.021  Negative charged surface: 152.511  Volume: 281.25
  Hydrophobic surface: 410.78  Hydrophilic surface: 126.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03452519
PUBCHEM-ZINC05934989