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ENAMINE-ZINC03293098

 MMsINC code: MMs01354337
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(O)CN(C)C1CCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H27NO2/c1-21(17-10-3-2-4-11-17)14-18(22)15-23-20-13-7-9-16-8-5-6-12-19(16)20/h5-9,12-13,17-18,22H,2-4,10-11,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.47963  SlogP: 3.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526076  Sterimol/B1: 2.36583  Sterimol/B2: 2.50763  Sterimol/B3: 4.92535
  Sterimol/B4: 6.84503  Sterimol/L: 18.0862 
 
 Surface and Volume Properties
  Accessible surface: 602.658  Positive charged surface: 424.145  Negative charged surface: 167.482  Volume: 329.375
  Hydrophobic surface: 568.764  Hydrophilic surface: 33.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01354338
ENAMINE-ZINC03293098