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PUBCHEM-ZINC06188923

 MMsINC code: MMs03589871
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.03 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: 0.0411298  Sterimol/B1: 1.98313  Sterimol/B2: 2.87115  Sterimol/B3: 4.43541
  Sterimol/B4: 11.1618  Sterimol/L: 19.5141 
 
 Surface and Volume Properties
  Accessible surface: 722.192  Positive charged surface: 523.15  Negative charged surface: 199.043  Volume: 421
  Hydrophobic surface: 512.515  Hydrophilic surface: 209.677
 
 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.