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PUBCHEM-ZINC03642452

 MMsINC code: MMs03031795
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.745 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: 0.501685  Sterimol/B1: 2.25761  Sterimol/B2: 3.06009  Sterimol/B3: 7.56842
  Sterimol/B4: 8.88281  Sterimol/L: 13.0643 
 
 Surface and Volume Properties
  Accessible surface: 568.706  Positive charged surface: 394.399  Negative charged surface: 174.308  Volume: 342.375
  Hydrophobic surface: 527.637  Hydrophilic surface: 41.069
 
 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


MMs03031796
PUBCHEM-ZINC03642452