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PUBCHEM-ZINC03738957

 MMsINC code: MMs03065590
Type: Ionized
Formula: C26H27N2O3+
SMILES:   O(C)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C26H26N2O3/c1-29-23-10-6-9-20(26(23)30-2)24-25-19(13-14-27-24)21-15-18(11-12-22(21)28-25)31-16-17-7-4-3-5-8-17/h3-12,15,24,27-28H,13-14,16H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.513 g/mol  logS: -5.41462  SlogP: 4.33487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533597  Sterimol/B1: 2.77247  Sterimol/B2: 3.53058  Sterimol/B3: 4.71877
  Sterimol/B4: 6.98123  Sterimol/L: 22.6323 
 
 Surface and Volume Properties
  Accessible surface: 738.834  Positive charged surface: 534.695  Negative charged surface: 198.28  Volume: 417
  Hydrophobic surface: 670.805  Hydrophilic surface: 68.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03065589
PUBCHEM-ZINC03738957