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IBS-ZINC00703019

 MMsINC code: MMs01757046
Type: Ionized
Formula: C24H24N3O5+
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CC[NH+]3CCOCC3)C(=O)C/1=O)c1cccnc1)c
ccc2
InChI:   InChI=1/C24H23N3O5/c28-22(19-14-16-4-1-2-6-18(16)32-19)20-21(17-5-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-31-13-11-26/h1-7,14-15,21,28H,8-13H2/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.472 g/mol  logS: -4.36769  SlogP: 1.2601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104161  Sterimol/B1: 2.85246  Sterimol/B2: 3.20693  Sterimol/B3: 6.50874
  Sterimol/B4: 8.07757  Sterimol/L: 18.0875 
 
 Surface and Volume Properties
  Accessible surface: 669.921  Positive charged surface: 452.371  Negative charged surface: 212.301  Volume: 406.625
  Hydrophobic surface: 515.191  Hydrophilic surface: 154.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01757040
IBS-ZINC00703019