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AURORAFEINCHEMIE-ZINC06744565

 MMsINC code: MMs00480878
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C)c1ccccc1C1NCCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-17-13(11-18)12-7-5-6-8-14(12)20-4/h5-8,13,17H,9-11H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.44963  SlogP: 2.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742681  Sterimol/B1: 2.79309  Sterimol/B2: 3.7239  Sterimol/B3: 4.52623
  Sterimol/B4: 6.7321  Sterimol/L: 15.8089 
 
 Surface and Volume Properties
  Accessible surface: 556.094  Positive charged surface: 418.633  Negative charged surface: 137.461  Volume: 296.125
  Hydrophobic surface: 469.362  Hydrophilic surface: 86.732
 
 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


MMs00480879
AURORAFEINCHEMIE-ZINC06744565