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COMGENEX-ZINC04798068

 MMsINC code: MMs01162576
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CC=C)CC=C
InChI:   InChI=1/C21H28N2O2/c1-3-12-22(17-21(24)18-25-14-4-2)16-20-11-8-13-23(20)15-19-9-6-5-7-10-19/h3-11,13,21,24H,1-2,12,14-18H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -2.44694  SlogP: 3.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103986  Sterimol/B1: 2.097  Sterimol/B2: 2.85566  Sterimol/B3: 5.32484
  Sterimol/B4: 9.47806  Sterimol/L: 17.5001 
 
 Surface and Volume Properties
  Accessible surface: 652.069  Positive charged surface: 409.2  Negative charged surface: 242.87  Volume: 364.125
  Hydrophobic surface: 481.779  Hydrophilic surface: 170.29
 
 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


MMs01162577
COMGENEX-ZINC04798068