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ASINEX-ZINC04951873

 MMsINC code: MMs00411666
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0357 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: 0.0384598  Sterimol/B1: 3.1723  Sterimol/B2: 3.81852  Sterimol/B3: 4.73407
  Sterimol/B4: 5.19698  Sterimol/L: 15.6681 
 
 Surface and Volume Properties
  Accessible surface: 509.037  Positive charged surface: 353.81  Negative charged surface: 143.573  Volume: 257.625
  Hydrophobic surface: 464.471  Hydrophilic surface: 44.566
 
 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


MMs00411667
ASINEX-ZINC04951873