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PUBCHEM-ZINC03688261

 MMsINC code: MMs03042614
Type: Neutral
Formula: C22H28N2O
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(c1CCCCN)c(cc(c2)C)C
InChI:   InChI=1/C22H28N2O/c1-14-12-16(3)20-17(9-5-6-11-23)21(24-19(20)13-14)18-10-7-8-15(2)22(18)25-4/h7-8,10,12-13,24H,5-6,9,11,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.35858  SlogP: 5.05013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183032  Sterimol/B1: 2.88036  Sterimol/B2: 3.29577  Sterimol/B3: 6.00707
  Sterimol/B4: 9.7899  Sterimol/L: 15.0933 
 
 Surface and Volume Properties
  Accessible surface: 636.201  Positive charged surface: 457.481  Negative charged surface: 175.542  Volume: 362.375
  Hydrophobic surface: 548.174  Hydrophilic surface: 88.027
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042615
PUBCHEM-ZINC03688261