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PUBCHEM-ZINC04212470

 MMsINC code: MMs03101530
Type: Neutral
Formula: C18H20N2
SMILES:   N12CCC(NC)c3c1c(CCc1c2cccc1)ccc3
InChI:   InChI=1/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.44616  SlogP: 3.68294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197144  Sterimol/B1: 2.40284  Sterimol/B2: 3.68415  Sterimol/B3: 5.24138
  Sterimol/B4: 6.39388  Sterimol/L: 13.1068 
 
 Surface and Volume Properties
  Accessible surface: 477.281  Positive charged surface: 338.672  Negative charged surface: 138.609  Volume: 275.25
  Hydrophobic surface: 451.644  Hydrophilic surface: 25.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03101531
PUBCHEM-ZINC04212470