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ENAMINE-ZINC06667452

 MMsINC code: MMs01695182
Type: Ionized
Formula: C16H28NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H27NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h6-9,12,14,17-18H,10-11H2,1-5H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -3.64927  SlogP: 1.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348741  Sterimol/B1: 2.49874  Sterimol/B2: 3.01987  Sterimol/B3: 4.15234
  Sterimol/B4: 5.35952  Sterimol/L: 18.1651 
 
 Surface and Volume Properties
  Accessible surface: 576.606  Positive charged surface: 427.369  Negative charged surface: 149.237  Volume: 301.875
  Hydrophobic surface: 436.588  Hydrophilic surface: 140.018
 
 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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Parent related molecule:


MMs01695181
ENAMINE-ZINC06667452