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PUBCHEM-ZINC06545045

 MMsINC code: MMs03788579
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CN1CCC(Nc2ccc(OC)cc2)CC1
InChI:   InChI=1/C21H28N2O3/c1-24-19-7-5-17(6-8-19)22-18-10-12-23(13-11-18)15-16-4-9-20(25-2)21(14-16)26-3/h4-9,14,18,22H,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.55065  SlogP: 4.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884612  Sterimol/B1: 3.37124  Sterimol/B2: 3.92108  Sterimol/B3: 4.4867
  Sterimol/B4: 7.69816  Sterimol/L: 18.7507 
 
 Surface and Volume Properties
  Accessible surface: 664.598  Positive charged surface: 529.443  Negative charged surface: 135.154  Volume: 364.625
  Hydrophobic surface: 614.222  Hydrophilic surface: 50.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03788580
PUBCHEM-ZINC06545045