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ENAMINE-ZINC02391993

 MMsINC code: MMs01250655
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C)c1ccc(cc1C)C
InChI:   InChI=1/C16H26N2O2/c1-13-4-5-16(14(2)10-13)20-12-15(19)11-18-8-6-17(3)7-9-18/h4-5,10,15,19H,6-9,11-12H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.81173  SlogP: 1.29054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335761  Sterimol/B1: 2.75023  Sterimol/B2: 3.10355  Sterimol/B3: 4.21974
  Sterimol/B4: 5.62458  Sterimol/L: 18.5056 
 
 Surface and Volume Properties
  Accessible surface: 577.872  Positive charged surface: 455.248  Negative charged surface: 122.624  Volume: 297
  Hydrophobic surface: 530.403  Hydrophilic surface: 47.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01250656
ENAMINE-ZINC02391993