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PUBCHEM-ZINC06546757

 MMsINC code: MMs03789997
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1c(cccc1OC)CN1CCC(Nc2cc(C)c(cc2)C)CC1
InChI:   InChI=1/C22H30N2O2/c1-16-8-9-20(14-17(16)2)23-19-10-12-24(13-11-19)15-18-6-5-7-21(25-3)22(18)26-4/h5-9,14,19,23H,10-13,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.44811  SlogP: 4.66354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870569  Sterimol/B1: 3.04706  Sterimol/B2: 3.41687  Sterimol/B3: 5.15462
  Sterimol/B4: 6.32386  Sterimol/L: 18.3542 
 
 Surface and Volume Properties
  Accessible surface: 666.785  Positive charged surface: 504.98  Negative charged surface: 161.806  Volume: 376
  Hydrophobic surface: 633.425  Hydrophilic surface: 33.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03789998
PUBCHEM-ZINC06546757