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CHEMDIV-ZINC01856282

 MMsINC code: MMs00868980
Type: Neutral
Formula: C20H26N2O
SMILES:   OC(CNCCC(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H26N2O/c1-15(2)11-12-21-13-16(23)14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-10,15-16,21,23H,11-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -4.53929  SlogP: 4.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428974  Sterimol/B1: 2.86905  Sterimol/B2: 3.98072  Sterimol/B3: 4.9437
  Sterimol/B4: 6.95984  Sterimol/L: 17.4889 
 
 Surface and Volume Properties
  Accessible surface: 609.215  Positive charged surface: 393.836  Negative charged surface: 203.332  Volume: 336.125
  Hydrophobic surface: 527.799  Hydrophilic surface: 81.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00868981
CHEMDIV-ZINC01856282