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PUBCHEM-ZINC04678877

 MMsINC code: MMs03154088
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(C)c1cc(ccc1OC)CNc1ncc(n1C)-c1ccc(OCC)cc1
InChI:   InChI=1/C21H25N3O3/c1-5-27-17-9-7-16(8-10-17)18-14-23-21(24(18)2)22-13-15-6-11-19(25-3)20(12-15)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.92274  SlogP: 4.7407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045126  Sterimol/B1: 3.06953  Sterimol/B2: 4.06599  Sterimol/B3: 4.9252
  Sterimol/B4: 5.18034  Sterimol/L: 22.5928 
 
 Surface and Volume Properties
  Accessible surface: 678.686  Positive charged surface: 523.807  Negative charged surface: 154.879  Volume: 367.5
  Hydrophobic surface: 589.764  Hydrophilic surface: 88.922
 
 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: no related molecules available.