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IBS-ZINC05025948

 MMsINC code: MMs01914109
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3)CC
InChI:   InChI=1/C24H27N5O2/c1-2-31-16-8-14-26-24(30)20-21-23(28-19-12-7-6-11-18(19)27-21)29(22(20)25)15-13-17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16,25H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.22567  SlogP: 3.83217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539263  Sterimol/B1: 2.24097  Sterimol/B2: 5.26045  Sterimol/B3: 6.46245
  Sterimol/B4: 10.1703  Sterimol/L: 20.9457 
 
 Surface and Volume Properties
  Accessible surface: 770.334  Positive charged surface: 512.938  Negative charged surface: 257.396  Volume: 414.625
  Hydrophobic surface: 620.542  Hydrophilic surface: 149.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.