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CHEMBLOCK-ZINC04192042

 MMsINC code: MMs00546458
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(CC)c1cc2C[NH2+]C(c3n(-c2cc1OCC)ccc3)c1cc(O)c(OC)cc1
InChI:   InChI=1/C23H26N2O4/c1-4-28-21-12-16-14-24-23(15-8-9-20(27-3)19(26)11-15)17-7-6-10-25(17)18(16)13-22(21)29-5-2/h6-13,23-24,26H,4-5,14H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -3.74891  SlogP: 3.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994024  Sterimol/B1: 2.56576  Sterimol/B2: 4.65495  Sterimol/B3: 4.76356
  Sterimol/B4: 9.40915  Sterimol/L: 18.8335 
 
 Surface and Volume Properties
  Accessible surface: 709.293  Positive charged surface: 517.879  Negative charged surface: 191.415  Volume: 392.875
  Hydrophobic surface: 557.597  Hydrophilic surface: 151.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00546457
CHEMBLOCK-ZINC04192042