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PUBCHEM-ZINC03740986

 MMsINC code: MMs03066634
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cccc2CC)c1CCCCN
InChI:   InChI=1/C22H28N2O2/c1-4-15-8-7-10-18-17(9-5-6-13-23)22(24-21(15)18)16-11-12-19(25-2)20(14-16)26-3/h7-8,10-12,14,24H,4-6,9,13,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.97634  SlogP: 4.69584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166227  Sterimol/B1: 3.39436  Sterimol/B2: 4.25085  Sterimol/B3: 5.02788
  Sterimol/B4: 9.02541  Sterimol/L: 15.3177 
 
 Surface and Volume Properties
  Accessible surface: 663.157  Positive charged surface: 504.325  Negative charged surface: 154.176  Volume: 372
  Hydrophobic surface: 544.967  Hydrophilic surface: 118.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03066635
PUBCHEM-ZINC03740986