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PUBCHEM-ZINC03688718

 MMsINC code: MMs03042699
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(C)c1cc(cc(OC)c1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O2/c1-24(2,3)17-9-10-22-21(14-17)20(8-6-7-11-25)23(26-22)16-12-18(27-4)15-19(13-16)28-5/h9-10,12-15,26H,6-8,11,25H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -6.29584  SlogP: 4.71417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10286  Sterimol/B1: 3.92312  Sterimol/B2: 4.33016  Sterimol/B3: 5.14328
  Sterimol/B4: 9.33671  Sterimol/L: 17.2702 
 
 Surface and Volume Properties
  Accessible surface: 729.132  Positive charged surface: 579.222  Negative charged surface: 145.609  Volume: 410.125
  Hydrophobic surface: 564.811  Hydrophilic surface: 164.321
 
 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:


MMs03042698
PUBCHEM-ZINC03688718