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COMGENEX-ZINC04798066

 MMsINC code: MMs01162574
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3756 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: 0.134134  Sterimol/B1: 2.097  Sterimol/B2: 4.84465  Sterimol/B3: 6.19325
  Sterimol/B4: 7.01717  Sterimol/L: 17.2754 
 
 Surface and Volume Properties
  Accessible surface: 631.355  Positive charged surface: 395.709  Negative charged surface: 235.646  Volume: 365.375
  Hydrophobic surface: 453.323  Hydrophilic surface: 178.032
 
 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


MMs01162575
COMGENEX-ZINC04798066