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PUBCHEM-ZINC01461352

 MMsINC code: MMs02808940
Type: Neutral
Formula: C21H25NO2
SMILES:   OC(CC1N(C)C(CCC1)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-22-18(15-20(23)16-9-4-2-5-10-16)13-8-14-19(22)21(24)17-11-6-3-7-12-17/h2-7,9-12,18-20,23H,8,13-15H2,1H3/t18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.10896  SlogP: 3.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075506  Sterimol/B1: 2.3874  Sterimol/B2: 3.35813  Sterimol/B3: 5.21699
  Sterimol/B4: 5.4216  Sterimol/L: 18.3538 
 
 Surface and Volume Properties
  Accessible surface: 576.752  Positive charged surface: 365.731  Negative charged surface: 211.02  Volume: 333.25
  Hydrophobic surface: 533.364  Hydrophilic surface: 43.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02808941
PUBCHEM-ZINC01461352