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PUBCHEM-ZINC03737880

 MMsINC code: MMs03064960
Type: Ionized
Formula: C24H31N2O2+
SMILES:   O(CC)c1cc(C(C)C)c(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C24H30N2O2/c1-5-27-16-7-9-18(20(13-16)15(3)4)23-24-19(11-12-25-23)21-14-17(28-6-2)8-10-22(21)26-24/h7-10,13-15,23,25-26H,5-6,11-12H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -5.75512  SlogP: 4.39307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10198  Sterimol/B1: 4.38737  Sterimol/B2: 4.53409  Sterimol/B3: 5.42446
  Sterimol/B4: 6.66195  Sterimol/L: 19.2652 
 
 Surface and Volume Properties
  Accessible surface: 710.854  Positive charged surface: 523.525  Negative charged surface: 181.651  Volume: 402.75
  Hydrophobic surface: 573.078  Hydrophilic surface: 137.776
 
 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:


MMs03064959
PUBCHEM-ZINC03737880