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IBS-ZINC02225249

 MMsINC code: MMs01808333
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCCCCC)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3
InChI:   InChI=1/C24H27N5O/c1-3-4-5-8-14-26-24(30)20-21-23(28-19-13-7-6-12-18(19)27-21)29(22(20)25)17-11-9-10-16(2)15-17/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)=121.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -7.0971  SlogP: 4.77442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548074  Sterimol/B1: 3.51387  Sterimol/B2: 5.54614  Sterimol/B3: 5.63907
  Sterimol/B4: 8.92829  Sterimol/L: 20.2141 
 
 Surface and Volume Properties
  Accessible surface: 749.609  Positive charged surface: 496.7  Negative charged surface: 252.909  Volume: 405.75
  Hydrophobic surface: 601.859  Hydrophilic surface: 147.75
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.