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COMGENEX-ZINC04796204

 MMsINC code: MMs01161816
Type: Neutral
Formula: C22H30N2O
SMILES:   OC(CCC=C)CN(Cc1n(ccc1)Cc1ccccc1C)C1CC1
InChI:   InChI=1/C22H30N2O/c1-3-4-11-22(25)17-24(20-12-13-20)16-21-10-7-14-23(21)15-19-9-6-5-8-18(19)2/h3,5-10,14,20,22,25H,1,4,11-13,15-17H2,2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -3.54496  SlogP: 4.66912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698582  Sterimol/B1: 2.48635  Sterimol/B2: 3.43975  Sterimol/B3: 4.1038
  Sterimol/B4: 8.25244  Sterimol/L: 17.8027 
 
 Surface and Volume Properties
  Accessible surface: 640.055  Positive charged surface: 418.411  Negative charged surface: 221.643  Volume: 374.875
  Hydrophobic surface: 518.587  Hydrophilic surface: 121.468
 
 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


MMs01161817
COMGENEX-ZINC04796204