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COMGENEX-ZINC04795200

 MMsINC code: MMs01161388
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CC=C)CC#C
InChI:   InChI=1/C22H28N2O2/c1-4-12-23(17-22(25)18-26-14-5-2)16-21-11-8-13-24(21)15-20-10-7-6-9-19(20)3/h2,4,6-11,13,22,25H,1,12,14-18H2,3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -3.34328  SlogP: 3.37633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150452  Sterimol/B1: 3.13898  Sterimol/B2: 5.38545  Sterimol/B3: 5.6909
  Sterimol/B4: 6.34913  Sterimol/L: 18.3347 
 
 Surface and Volume Properties
  Accessible surface: 639.432  Positive charged surface: 378.177  Negative charged surface: 261.255  Volume: 375.875
  Hydrophobic surface: 500.16  Hydrophilic surface: 139.272
 
 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


MMs01161389
COMGENEX-ZINC04795200