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ENAMINE-ZINC02624412

 MMsINC code: MMs01257651
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(O)CNC1CCCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H27NO2/c22-18(14-21-17-10-3-1-2-4-11-17)15-23-20-13-7-9-16-8-5-6-12-19(16)20/h5-9,12-13,17-18,21-22H,1-4,10-11,14-15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.8639  SlogP: 3.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346602  Sterimol/B1: 3.36118  Sterimol/B2: 3.50024  Sterimol/B3: 3.61842
  Sterimol/B4: 6.40651  Sterimol/L: 18.9962 
 
 Surface and Volume Properties
  Accessible surface: 611.095  Positive charged surface: 411.423  Negative charged surface: 188.601  Volume: 327.875
  Hydrophobic surface: 558.993  Hydrophilic surface: 52.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01257652
ENAMINE-ZINC02624412