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PUBCHEM-ZINC01394503

 MMsINC code: MMs02800838
Type: Neutral
Formula: C17H20N2O
SMILES:   OC(CCN1CCc2c(C1)cccc2)c1ncccc1
InChI:   InChI=1/C17H20N2O/c20-17(16-7-3-4-10-18-16)9-12-19-11-8-14-5-1-2-6-15(14)13-19/h1-7,10,17,20H,8-9,11-13H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -2.10211  SlogP: 2.92527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045005  Sterimol/B1: 2.47514  Sterimol/B2: 3.42493  Sterimol/B3: 3.82551
  Sterimol/B4: 6.03002  Sterimol/L: 16.0064 
 
 Surface and Volume Properties
  Accessible surface: 533.418  Positive charged surface: 366.102  Negative charged surface: 167.316  Volume: 278
  Hydrophobic surface: 488.223  Hydrophilic surface: 45.195
 
 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


MMs02800839
PUBCHEM-ZINC01394503