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ENAMINE-ZINC02941148

 MMsINC code: MMs01288627
Type: Neutral
Formula: C21H36NO3+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C21H35NO3/c1-8-9-16-10-11-18(19(12-16)24-7)25-14-17(23)13-22-21(5,6)15-20(2,3)4/h8,10-12,17,22-23H,1,9,13-15H2,2-7H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.523 g/mol  logS: -5.22632  SlogP: 2.94157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372982  Sterimol/B1: 3.30006  Sterimol/B2: 3.62666  Sterimol/B3: 3.72358
  Sterimol/B4: 6.88788  Sterimol/L: 20.9275 
 
 Surface and Volume Properties
  Accessible surface: 700.373  Positive charged surface: 527.241  Negative charged surface: 173.132  Volume: 393
  Hydrophobic surface: 534.337  Hydrophilic surface: 166.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01288628
ENAMINE-ZINC02941148