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PUBCHEM-ZINC05141357

 MMsINC code: MMs03213009
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CCN1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O3/c1-24-19-6-4-5-18(16-19)23-13-11-22(12-14-23)10-9-17-7-8-20(25-2)21(15-17)26-3/h4-8,15-16H,9-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.33953  SlogP: 3.07707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291155  Sterimol/B1: 2.64832  Sterimol/B2: 2.73497  Sterimol/B3: 4.48331
  Sterimol/B4: 6.71785  Sterimol/L: 21.0468 
 
 Surface and Volume Properties
  Accessible surface: 666.104  Positive charged surface: 536.143  Negative charged surface: 129.96  Volume: 364.375
  Hydrophobic surface: 625  Hydrophilic surface: 41.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03213010
PUBCHEM-ZINC05141357