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PUBCHEM-ZINC03642450

 MMsINC code: MMs03031793
Type: Neutral
Formula: C21H27NO2
SMILES:   O(C(C(CN(C)C)C)(c1ccccc1)c1ccccc1)C(=O)CC
InChI:   InChI=1/C21H27NO2/c1-5-20(23)24-21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.04507  SlogP: 4.3926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.510506  Sterimol/B1: 2.56822  Sterimol/B2: 3.32572  Sterimol/B3: 7.61562
  Sterimol/B4: 8.01511  Sterimol/L: 12.9398 
 
 Surface and Volume Properties
  Accessible surface: 570.984  Positive charged surface: 394.499  Negative charged surface: 176.484  Volume: 343.25
  Hydrophobic surface: 528.921  Hydrophilic surface: 42.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03031794
PUBCHEM-ZINC03642450