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PUBCHEM-ZINC06480093

 MMsINC code: MMs03756870
Type: Neutral
Formula: C18H22N2
SMILES:   n12c(C3N(CC1)C(CCC3)c1ccc(cc1)C)ccc2
InChI:   InChI=1/C18H22N2/c1-14-7-9-15(10-8-14)16-4-2-5-18-17-6-3-11-19(17)12-13-20(16)18/h3,6-11,16,18H,2,4-5,12-13H2,1H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -2.89129  SlogP: 4.53582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244079  Sterimol/B1: 2.59563  Sterimol/B2: 3.1591  Sterimol/B3: 5.21957
  Sterimol/B4: 6.87513  Sterimol/L: 13.4378 
 
 Surface and Volume Properties
  Accessible surface: 491.533  Positive charged surface: 331.156  Negative charged surface: 160.377  Volume: 279.25
  Hydrophobic surface: 464.495  Hydrophilic surface: 27.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03756871
PUBCHEM-ZINC06480093