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ENAMINE-ZINC05704809

 MMsINC code: MMs01636913
Type: Neutral
Formula: C21H29N2O3+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C21H28N2O3/c1-2-3-14-25-18-10-8-17(9-11-18)21(24)22-16-19(20-7-6-15-26-20)23-12-4-5-13-23/h6-11,15,19H,2-5,12-14,16H2,1H3,(H,22,24)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -4.57094  SlogP: 2.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308242  Sterimol/B1: 3.31025  Sterimol/B2: 3.9376  Sterimol/B3: 5.08842
  Sterimol/B4: 5.60311  Sterimol/L: 20.9221 
 
 Surface and Volume Properties
  Accessible surface: 680.875  Positive charged surface: 487.323  Negative charged surface: 193.552  Volume: 371.5
  Hydrophobic surface: 592.022  Hydrophilic surface: 88.853
 
 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


MMs01636914
ENAMINE-ZINC05704809