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ENAMINE-ZINC06785679

 MMsINC code: MMs01696333
Type: Neutral
Formula: C21H28NO3+
SMILES:   O(C)c1ccccc1COCC(O)C[NH2+]C1CCCc2c1cccc2
InChI:   InChI=1/C21H27NO3/c1-24-21-12-5-3-8-17(21)14-25-15-18(23)13-22-20-11-6-9-16-7-2-4-10-19(16)20/h2-5,7-8,10,12,18,20,22-23H,6,9,11,13-15H2,1H3/p+1/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.459 g/mol  logS: -3.76023  SlogP: 2.57557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327509  Sterimol/B1: 2.24856  Sterimol/B2: 2.92123  Sterimol/B3: 4.58379
  Sterimol/B4: 6.84154  Sterimol/L: 19.0788 
 
 Surface and Volume Properties
  Accessible surface: 653.782  Positive charged surface: 480.422  Negative charged surface: 173.36  Volume: 357.125
  Hydrophobic surface: 603.907  Hydrophilic surface: 49.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01696334
ENAMINE-ZINC06785679