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PUBCHEM-ZINC00002322

 MMsINC code: MMs02625599
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(CC(O)CNC(C)C)c1ccccc1-n1cccc1
InChI:   InChI=1/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -1.81517  SlogP: 2.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516817  Sterimol/B1: 2.47277  Sterimol/B2: 4.25589  Sterimol/B3: 4.69306
  Sterimol/B4: 6.57282  Sterimol/L: 15.5402 
 
 Surface and Volume Properties
  Accessible surface: 566.216  Positive charged surface: 361.135  Negative charged surface: 205.081  Volume: 288.25
  Hydrophobic surface: 439.946  Hydrophilic surface: 126.27
 
 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


MMs02625600
PUBCHEM-ZINC00002322