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IBS-ZINC02423209

 MMsINC code: MMs01859175
Type: Neutral
Formula: C24H28N6O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCN(CC1)C)N(C)C(=O)NC2=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N6O4/c1-27-9-11-29(12-10-27)23-25-21-20(22(32)26-24(33)28(21)2)30(23)14-18(31)15-34-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13,18,31H,9-12,14-15H2,1-2H3,(H,26,32,33)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.526 g/mol  logS: -4.89026  SlogP: 1.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718435  Sterimol/B1: 3.27639  Sterimol/B2: 4.26292  Sterimol/B3: 5.06647
  Sterimol/B4: 10.0184  Sterimol/L: 19.8825 
 
 Surface and Volume Properties
  Accessible surface: 754.545  Positive charged surface: 550.666  Negative charged surface: 194.085  Volume: 432.875
  Hydrophobic surface: 582.965  Hydrophilic surface: 171.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs01859176
IBS-ZINC02423209