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ENAMINE-ZINC05704770

 MMsINC code: MMs01636837
Type: Neutral
Formula: C22H31N2O3+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)COc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O3/c1-22(2,3)17-8-10-18(11-9-17)27-16-21(25)23-15-19(20-7-6-14-26-20)24-12-4-5-13-24/h6-11,14,19H,4-5,12-13,15-16H2,1-3H3,(H,23,25)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -5.57276  SlogP: 2.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387669  Sterimol/B1: 2.37325  Sterimol/B2: 4.44402  Sterimol/B3: 5.01344
  Sterimol/B4: 5.52713  Sterimol/L: 18.9699 
 
 Surface and Volume Properties
  Accessible surface: 684  Positive charged surface: 485.29  Negative charged surface: 198.71  Volume: 389
  Hydrophobic surface: 587.875  Hydrophilic surface: 96.125
 
 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


MMs01636838
ENAMINE-ZINC05704770