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PUBCHEM-ZINC05141231

 MMsINC code: MMs03212875
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CCN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H28N2O3/c1-24-19-7-5-18(6-8-19)23-14-12-22(13-15-23)11-10-17-4-9-20(25-2)21(16-17)26-3/h4-9,16H,10-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.023 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: 0.0260731  Sterimol/B1: 2.79246  Sterimol/B2: 3.95114  Sterimol/B3: 4.75836
  Sterimol/B4: 4.92977  Sterimol/L: 22.1953 
 
 Surface and Volume Properties
  Accessible surface: 663.071  Positive charged surface: 533.103  Negative charged surface: 129.968  Volume: 364.375
  Hydrophobic surface: 622.447  Hydrophilic surface: 40.624
 
 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


MMs03212876
PUBCHEM-ZINC05141231