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AURORAFEINCHEMIE-ZINC04730212

 MMsINC code: MMs00470503
Type: Tautomer
Formula: C18H22N2
SMILES:   [nH]1c2c(nc1C)cc(cc2)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H22N2/c1-11-19-16-3-2-15(7-17(16)20-11)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3,(H,19,20)/t12-,13+,14-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -6.60165  SlogP: 4.33912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923117  Sterimol/B1: 3.16059  Sterimol/B2: 3.62369  Sterimol/B3: 3.62578
  Sterimol/B4: 5.4979  Sterimol/L: 14.6535 
 
 Surface and Volume Properties
  Accessible surface: 485.78  Positive charged surface: 355.18  Negative charged surface: 130.6  Volume: 273.875
  Hydrophobic surface: 436.964  Hydrophilic surface: 48.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00470502
AURORAFEINCHEMIE-ZINC04730212