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CHEMBRIDGE-ZINC00453968

 MMsINC code: MMs00619871
Type: Neutral
Formula: C20H25NO3
SMILES:   O(C)c1ccc(cc1)C(C(OC(CN(C)C)C)=O)c1ccccc1
InChI:   InChI=1/C20H25NO3/c1-15(14-21(2)3)24-20(22)19(16-8-6-5-7-9-16)17-10-12-18(23-4)13-11-17/h5-13,15,19H,14H2,1-4H3/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.74602  SlogP: 3.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19957  Sterimol/B1: 2.28609  Sterimol/B2: 2.68243  Sterimol/B3: 5.9647
  Sterimol/B4: 9.36139  Sterimol/L: 15.9709 
 
 Surface and Volume Properties
  Accessible surface: 605.018  Positive charged surface: 445.891  Negative charged surface: 159.127  Volume: 340.375
  Hydrophobic surface: 556.841  Hydrophilic surface: 48.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00619872
CHEMBRIDGE-ZINC00453968