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PUBCHEM-ZINC03634421

 MMsINC code: MMs03028888
Type: Ionized
Formula: C23H33N2O+
SMILES:   O=C(NCC=C)C(C(C)C)(CCC[NH+](C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H32N2O/c1-6-16-24-22(26)23(18(2)3,15-10-17-25(4)5)21-14-9-12-19-11-7-8-13-20(19)21/h6-9,11-14,18H,1,10,15-17H2,2-5H3,(H,24,26)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.53 g/mol  logS: -5.3504  SlogP: 2.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318946  Sterimol/B1: 2.7554  Sterimol/B2: 3.78926  Sterimol/B3: 6.81721
  Sterimol/B4: 9.74535  Sterimol/L: 15.0224 
 
 Surface and Volume Properties
  Accessible surface: 659.34  Positive charged surface: 469.58  Negative charged surface: 183.334  Volume: 395.125
  Hydrophobic surface: 492.879  Hydrophilic surface: 166.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03028887
PUBCHEM-ZINC03634421