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PUBCHEM-ZINC03738963

 MMsINC code: MMs03065597
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(CC)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C21H24N2O3/c1-4-26-21-15(6-5-7-18(21)25-3)19-20-14(10-11-22-19)16-12-13(24-2)8-9-17(16)23-20/h5-9,12,19,22-23H,4,10-11H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.99832  SlogP: 3.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205584  Sterimol/B1: 2.25048  Sterimol/B2: 4.4234  Sterimol/B3: 6.61113
  Sterimol/B4: 8.81339  Sterimol/L: 16.753 
 
 Surface and Volume Properties
  Accessible surface: 617.9  Positive charged surface: 461.873  Negative charged surface: 150.789  Volume: 350.25
  Hydrophobic surface: 554.844  Hydrophilic surface: 63.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065598
PUBCHEM-ZINC03738963