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AURORAFEINCHEMIE-ZINC06666119

 MMsINC code: MMs00478460
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(CC(O)CNC(C)C)C=1c2c(N(C)C(=O)C=1C)cccc2
InChI:   InChI=1/C17H24N2O3/c1-11(2)18-9-13(20)10-22-16-12(3)17(21)19(4)15-8-6-5-7-14(15)16/h5-8,11,13,18,20H,9-10H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.43138  SlogP: 1.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362093  Sterimol/B1: 2.19506  Sterimol/B2: 3.26167  Sterimol/B3: 3.41585
  Sterimol/B4: 8.77516  Sterimol/L: 16.9278 
 
 Surface and Volume Properties
  Accessible surface: 571.777  Positive charged surface: 398.55  Negative charged surface: 173.227  Volume: 309.75
  Hydrophobic surface: 445.733  Hydrophilic surface: 126.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00478461
AURORAFEINCHEMIE-ZINC06666119