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PUBCHEM-ZINC05499985

 MMsINC code: MMs03288000
Type: Ionized
Formula: C21H20N3O4+
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)C[NH3+])C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C21H19N3O4/c1-2-21(27)15-7-17-18-13(6-12-4-3-11(8-22)5-16(12)23-18)9-24(17)19(25)14(15)10-28-20(21)26/h3-7,27H,2,8-10,22H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -4.05807  SlogP: 1.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038489  Sterimol/B1: 2.32296  Sterimol/B2: 2.51908  Sterimol/B3: 4.72207
  Sterimol/B4: 8.23992  Sterimol/L: 16.126 
 
 Surface and Volume Properties
  Accessible surface: 609.205  Positive charged surface: 411.706  Negative charged surface: 192.622  Volume: 344.875
  Hydrophobic surface: 353.976  Hydrophilic surface: 255.229
 
 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:


MMs03287999
PUBCHEM-ZINC05499985