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PUBCHEM-ZINC03688774

 MMsINC code: MMs03042759
Type: Ionized
Formula: C24H31N2O2+
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H30N2O2/c1-24(2,3)17-8-9-20-19(15-17)18(6-4-5-11-25)23(26-20)16-7-10-21-22(14-16)28-13-12-27-21/h7-10,14-15,26H,4-6,11-13,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -6.44468  SlogP: 4.46817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784179  Sterimol/B1: 3.95756  Sterimol/B2: 4.01027  Sterimol/B3: 4.11745
  Sterimol/B4: 9.13009  Sterimol/L: 18.4905 
 
 Surface and Volume Properties
  Accessible surface: 705.638  Positive charged surface: 541.132  Negative charged surface: 159.565  Volume: 397.875
  Hydrophobic surface: 537.808  Hydrophilic surface: 167.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03042758
PUBCHEM-ZINC03688774