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ASINEX-ZINC04951879

 MMsINC code: MMs00411668
Type: Neutral
Formula: C15H19NO2
SMILES:   O(CC(O)CN(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H19NO2/c1-16(2)10-13(17)11-18-15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,17H,10-11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -3.00849  SlogP: 2.1411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371967  Sterimol/B1: 2.38575  Sterimol/B2: 3.57931  Sterimol/B3: 4.61515
  Sterimol/B4: 6.3541  Sterimol/L: 15.6845 
 
 Surface and Volume Properties
  Accessible surface: 502.277  Positive charged surface: 353.708  Negative charged surface: 137.482  Volume: 256.5
  Hydrophobic surface: 457.448  Hydrophilic surface: 44.829
 
 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


MMs00411669
ASINEX-ZINC04951879