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PUBCHEM-ZINC06627888

 MMsINC code: MMs03829546
Type: Ionized
Formula: C15H20N3O+
SMILES:   o1cccc1C([NH+]1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C15H19N3O/c1-12-4-5-13(17-11-12)15(14-3-2-10-19-14)18-8-6-16-7-9-18/h2-5,10-11,15-16H,6-9H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -1.72244  SlogP: 0.65602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154334  Sterimol/B1: 3.34471  Sterimol/B2: 3.92642  Sterimol/B3: 4.12216
  Sterimol/B4: 7.93973  Sterimol/L: 13.2735 
 
 Surface and Volume Properties
  Accessible surface: 511.472  Positive charged surface: 376.401  Negative charged surface: 135.071  Volume: 269.5
  Hydrophobic surface: 459.356  Hydrophilic surface: 52.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03829545
PUBCHEM-ZINC06627888