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ENAMINE-ZINC06590169

 MMsINC code: MMs01681308
Type: Neutral
Formula: C19H33N3O
SMILES:   OC(CNC1CCN(CC1)Cc1ccccc1)CN(CC)CC
InChI:   InChI=1/C19H33N3O/c1-3-21(4-2)16-19(23)14-20-18-10-12-22(13-11-18)15-17-8-6-5-7-9-17/h5-9,18-20,23H,3-4,10-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.493 g/mol  logS: -1.92542  SlogP: 2.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415933  Sterimol/B1: 2.87802  Sterimol/B2: 3.19121  Sterimol/B3: 3.961
  Sterimol/B4: 6.30701  Sterimol/L: 19.0081 
 
 Surface and Volume Properties
  Accessible surface: 639.204  Positive charged surface: 484.666  Negative charged surface: 154.539  Volume: 350.25
  Hydrophobic surface: 537.565  Hydrophilic surface: 101.639
 
 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


MMs01681309
ENAMINE-ZINC06590169