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PUBCHEM-ZINC04096074

 MMsINC code: MMs03089710
Type: Ionized
Formula: C21H25N2O4+
SMILES:   O1C=C(C(OC)=O)C(CC2[NH2+]CCc3c2[nH]c2c3cccc2)C(C=C)C1O
InChI:   InChI=1/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -2.79031  SlogP: 1.63797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178469  Sterimol/B1: 2.17474  Sterimol/B2: 3.12216  Sterimol/B3: 6.62591
  Sterimol/B4: 8.46954  Sterimol/L: 15.6153 
 
 Surface and Volume Properties
  Accessible surface: 614.562  Positive charged surface: 412.932  Negative charged surface: 196.521  Volume: 360
  Hydrophobic surface: 451.06  Hydrophilic surface: 163.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03089709
PUBCHEM-ZINC04096074