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IBS-ZINC02373920

 MMsINC code: MMs01846615
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(Cc2ccc(cc2)C)c1N)cccc3)CC
InChI:   InChI=1/C24H27N5O2/c1-3-31-14-6-13-26-24(30)20-21-23(28-19-8-5-4-7-18(19)27-21)29(22(20)25)15-17-11-9-16(2)10-12-17/h4-5,7-12H,3,6,13-15,25H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.63812  SlogP: 3.94622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130401  Sterimol/B1: 2.87627  Sterimol/B2: 5.89109  Sterimol/B3: 6.56878
  Sterimol/B4: 8.86742  Sterimol/L: 17.9735 
 
 Surface and Volume Properties
  Accessible surface: 761.005  Positive charged surface: 509.352  Negative charged surface: 251.653  Volume: 413.875
  Hydrophobic surface: 604.567  Hydrophilic surface: 156.438
 
 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.