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MAYBRIDGE-ZINC03138239

 MMsINC code: MMs02161532
Type: Neutral
Formula: C20H26N2O
SMILES:   OC(CN(CCCC)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H26N2O/c1-3-4-13-21(2)14-16(23)15-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-12,16,23H,3-4,13-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -4.15502  SlogP: 4.1537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125164  Sterimol/B1: 2.43771  Sterimol/B2: 4.62678  Sterimol/B3: 5.76129
  Sterimol/B4: 6.7351  Sterimol/L: 15.5111 
 
 Surface and Volume Properties
  Accessible surface: 606.904  Positive charged surface: 405.851  Negative charged surface: 189.621  Volume: 334.625
  Hydrophobic surface: 554.752  Hydrophilic surface: 52.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02161533
MAYBRIDGE-ZINC03138239