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IBS-ZINC02250249

 MMsINC code: MMs01815154
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(Nc1cc(ccc1)C)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C24H27N5O/c1-3-4-5-8-14-29-22(25)20(24(30)26-17-11-9-10-16(2)15-17)21-23(29)28-19-13-7-6-12-18(19)27-21/h6-7,9-13,15H,3-5,8,14,25H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -7.0971  SlogP: 5.57412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700651  Sterimol/B1: 2.3768  Sterimol/B2: 2.57793  Sterimol/B3: 5.24365
  Sterimol/B4: 12.028  Sterimol/L: 18.9143 
 
 Surface and Volume Properties
  Accessible surface: 745.003  Positive charged surface: 487.982  Negative charged surface: 257.021  Volume: 403
  Hydrophobic surface: 602.466  Hydrophilic surface: 142.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.