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ENAMINE-ZINC06841423

 MMsINC code: MMs01702899
Type: Neutral
Formula: C20H27N2O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1ccccc1OCC
InChI:   InChI=1/C20H26N2O3/c1-2-24-18-10-5-4-9-16(18)20(23)21-15-17(19-11-8-14-25-19)22-12-6-3-7-13-22/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,21,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -4.05572  SlogP: 2.3137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868217  Sterimol/B1: 2.54243  Sterimol/B2: 3.61052  Sterimol/B3: 3.8397
  Sterimol/B4: 9.01281  Sterimol/L: 13.7986 
 
 Surface and Volume Properties
  Accessible surface: 622.173  Positive charged surface: 438.517  Negative charged surface: 183.656  Volume: 351.375
  Hydrophobic surface: 577.666  Hydrophilic surface: 44.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01702900
ENAMINE-ZINC06841423