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COMGENEX-ZINC05091814

 MMsINC code: MMs01173775
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CC(C)C)C
InChI:   InChI=1/C20H30N2O2/c1-17(2)12-21(15-20(23)16-24-3)14-19-10-7-11-22(19)13-18-8-5-4-6-9-18/h4-11,17,20,23H,12-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -2.18523  SlogP: 3.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169938  Sterimol/B1: 2.2446  Sterimol/B2: 2.52838  Sterimol/B3: 5.40066
  Sterimol/B4: 9.91788  Sterimol/L: 14.3084 
 
 Surface and Volume Properties
  Accessible surface: 578.439  Positive charged surface: 401.689  Negative charged surface: 176.75  Volume: 353.875
  Hydrophobic surface: 476.16  Hydrophilic surface: 102.279
 
 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


MMs01173776
COMGENEX-ZINC05091814