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IBS-ZINC06661813

 MMsINC code: MMs01962190
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(Cc3cccnc3)c(C)c(c12)C
InChI:   InChI=1/C24H27N5O2/c1-16-17(2)29(14-19-6-5-10-25-13-19)24-22(16)23(27-15-28-24)26-11-9-18-7-8-20(30-3)21(12-18)31-4/h5-8,10,12-13,15H,9,11,14H2,1-4H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.73018  SlogP: 4.42961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676196  Sterimol/B1: 2.30767  Sterimol/B2: 2.45114  Sterimol/B3: 6.00628
  Sterimol/B4: 7.92204  Sterimol/L: 20.3287 
 
 Surface and Volume Properties
  Accessible surface: 735.202  Positive charged surface: 564.33  Negative charged surface: 165.066  Volume: 416
  Hydrophobic surface: 627.2  Hydrophilic surface: 108.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.