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NCID-ZINC01713159

 MMsINC code: MMs02339735
Type: Neutral
Formula: C20H25NO4
SMILES:   O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(O)c2)C
InChI:   InChI=1/C20H25NO4/c1-21-8-7-14-11-17(22)19(24-3)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.05876  SlogP: 3.28514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317356  Sterimol/B1: 2.28501  Sterimol/B2: 3.1476  Sterimol/B3: 5.51224
  Sterimol/B4: 9.93928  Sterimol/L: 13.6155 
 
 Surface and Volume Properties
  Accessible surface: 574.435  Positive charged surface: 467.872  Negative charged surface: 106.563  Volume: 337.75
  Hydrophobic surface: 498.749  Hydrophilic surface: 75.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02339736
NCID-ZINC01713159