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PUBCHEM-ZINC04913927

 MMsINC code: MMs03183121
Type: Ionized
Formula: C16H20N3+
SMILES:   [NH3+]CCCn1c2c(c3c1nc(cc3C)C)cccc2
InChI:   InChI=1/C16H19N3/c1-11-10-12(2)18-16-15(11)13-6-3-4-7-14(13)19(16)9-5-8-17/h3-4,6-7,10H,5,8-9,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.357 g/mol  logS: -4.523  SlogP: 2.70474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701381  Sterimol/B1: 2.42597  Sterimol/B2: 3.731  Sterimol/B3: 5.4699
  Sterimol/B4: 7.28517  Sterimol/L: 13.4265 
 
 Surface and Volume Properties
  Accessible surface: 514.196  Positive charged surface: 364.425  Negative charged surface: 138.356  Volume: 270.5
  Hydrophobic surface: 431.081  Hydrophilic surface: 83.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03183120
PUBCHEM-ZINC04913927