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PUBCHEM-ZINC06188926

 MMsINC code: MMs03589872
Type: Neutral
Formula: C24H24N5O5+
SMILES:   O(C)c1ccc(-n2c3[n+](c4c([nH]3)N(C)C(=O)N(CC(O)CO)C4=O)cc2-c2
ccccc2)cc1
InChI:   InChI=1/C24H23N5O5/c1-26-21-20(22(32)28(24(26)33)12-17(31)14-30)27-13-19(15-6-4-3-5-7-15)29(23(27)25-21)16-8-10-18(34-2)11-9-16/h3-11,13,17,30-31H,12,14H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.486 g/mol  logS: -5.21517  SlogP: 1.5849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401586  Sterimol/B1: 1.97184  Sterimol/B2: 2.83162  Sterimol/B3: 4.51443
  Sterimol/B4: 11.0496  Sterimol/L: 19.236 
 
 Surface and Volume Properties
  Accessible surface: 723.992  Positive charged surface: 524.458  Negative charged surface: 199.535  Volume: 420.875
  Hydrophobic surface: 513.069  Hydrophilic surface: 210.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 4
  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: 0
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Ions/Tautomers related molecules: no related molecules available.