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ENAMINE-ZINC02624225

 MMsINC code: MMs01257488
Type: Neutral
Formula: C21H36N2O2
SMILES:   O(CC(O)CNCC1N(CCC1)CC)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C21H36N2O2/c1-6-23-11-7-8-18(23)13-22-14-19(24)15-25-20-10-9-17(12-16(20)2)21(3,4)5/h9-10,12,18-19,22,24H,6-8,11,13-15H2,1-5H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.531 g/mol  logS: -3.95719  SlogP: 3.10612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254534  Sterimol/B1: 2.50214  Sterimol/B2: 3.09036  Sterimol/B3: 4.0907
  Sterimol/B4: 7.7771  Sterimol/L: 20.3407 
 
 Surface and Volume Properties
  Accessible surface: 697.491  Positive charged surface: 529.221  Negative charged surface: 168.27  Volume: 382.5
  Hydrophobic surface: 566.388  Hydrophilic surface: 131.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01257489
ENAMINE-ZINC02624225