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CHEMDIV-ZINC00204934

 MMsINC code: MMs00839273
Type: Neutral
Formula: C20H28N2O3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C20H28N2O3/c1-14-6-5-9-18(15(14)2)21-10-12-22(13-11-21)19(23)16-7-3-4-8-17(16)20(24)25/h5-6,9,16-17H,3-4,7-8,10-13H2,1-2H3,(H,24,25)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.25372  SlogP: 2.84304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066149  Sterimol/B1: 3.5013  Sterimol/B2: 3.76461  Sterimol/B3: 4.0776
  Sterimol/B4: 6.10969  Sterimol/L: 16.5036 
 
 Surface and Volume Properties
  Accessible surface: 582.193  Positive charged surface: 418.309  Negative charged surface: 163.884  Volume: 342.875
  Hydrophobic surface: 484.23  Hydrophilic surface: 97.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839274
CHEMDIV-ZINC00204934