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ASINEX-ZINC00807994

 MMsINC code: MMs00173729
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)C1CCC=CC1
InChI:   InChI=1/C17H22N2O2/c1-13-18-16-9-5-6-10-17(16)19(13)11-14(20)12-21-15-7-3-2-4-8-15/h2-3,5-6,9-10,14-15,20H,4,7-8,11-12H2,1H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.25125  SlogP: 3.09732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435081  Sterimol/B1: 2.14682  Sterimol/B2: 2.95265  Sterimol/B3: 3.69318
  Sterimol/B4: 8.40342  Sterimol/L: 16.673 
 
 Surface and Volume Properties
  Accessible surface: 556.431  Positive charged surface: 368.952  Negative charged surface: 187.479  Volume: 292.625
  Hydrophobic surface: 465.563  Hydrophilic surface: 90.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.