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IBS-ZINC02310973

 MMsINC code: MMs01829442
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCCCC)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3
InChI:   InChI=1/C24H27N5O/c1-2-3-9-15-26-24(30)20-21-23(28-19-13-8-7-12-18(19)27-21)29(22(20)25)16-14-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16,25H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.11347  SlogP: 4.59577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495356  Sterimol/B1: 2.56615  Sterimol/B2: 5.11054  Sterimol/B3: 5.41298
  Sterimol/B4: 10.148  Sterimol/L: 19.9294 
 
 Surface and Volume Properties
  Accessible surface: 744.595  Positive charged surface: 483.433  Negative charged surface: 261.163  Volume: 407
  Hydrophobic surface: 599.11  Hydrophilic surface: 145.485
 
 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.