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PUBCHEM-ZINC06627836

 MMsINC code: MMs03829499
Type: Neutral
Formula: C15H19N3O
SMILES:   o1cccc1C(N1CCNCC1)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/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -1.74683  SlogP: 2.07312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145867  Sterimol/B1: 3.3144  Sterimol/B2: 4.09665  Sterimol/B3: 4.32559
  Sterimol/B4: 7.52244  Sterimol/L: 13.317 
 
 Surface and Volume Properties
  Accessible surface: 502.29  Positive charged surface: 364.944  Negative charged surface: 137.345  Volume: 262.5
  Hydrophobic surface: 459.315  Hydrophilic surface: 42.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03829500
PUBCHEM-ZINC06627836