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ASINEX-ZINC00090658

 MMsINC code: MMs00073268
Type: Neutral
Formula: C16H20N2O3
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C)c1NCC(O)C)CC
InChI:   InChI=1/C16H20N2O3/c1-4-21-16(20)13-9-17-14-6-5-10(2)7-12(14)15(13)18-8-11(3)19/h5-7,9,11,19H,4,8H2,1-3H3,(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -3.07741  SlogP: 2.51262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550863  Sterimol/B1: 2.85689  Sterimol/B2: 3.39173  Sterimol/B3: 4.51316
  Sterimol/B4: 7.93085  Sterimol/L: 15.6442 
 
 Surface and Volume Properties
  Accessible surface: 552.561  Positive charged surface: 394.191  Negative charged surface: 154.075  Volume: 285.125
  Hydrophobic surface: 406.677  Hydrophilic surface: 145.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.