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NCID-ZINC04915722

 MMsINC code: MMs02415746
Type: Neutral
Formula: C20H25NO3
SMILES:   O(C)c1cc2c(cc1OC)CCN(C)C2Cc1ccc(OC)cc1
InChI:   InChI=1/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.42071  SlogP: 3.57954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.478743  Sterimol/B1: 2.37948  Sterimol/B2: 4.26491  Sterimol/B3: 5.22054
  Sterimol/B4: 10.0797  Sterimol/L: 12.6031 
 
 Surface and Volume Properties
  Accessible surface: 569.92  Positive charged surface: 465.477  Negative charged surface: 104.443  Volume: 331.625
  Hydrophobic surface: 541.848  Hydrophilic surface: 28.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02415747
NCID-ZINC04915722