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IBS-ZINC02292934

 MMsINC code: MMs01825487
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCc1ccccc1)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C24H27N5O/c1-2-3-9-16-29-22(25)20(24(30)26-15-14-17-10-5-4-6-11-17)21-23(29)28-19-13-8-7-12-18(19)27-21/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)=92.4416 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: 0.0508693  Sterimol/B1: 2.24863  Sterimol/B2: 2.44021  Sterimol/B3: 5.36132
  Sterimol/B4: 12.2821  Sterimol/L: 20.0115 
 
 Surface and Volume Properties
  Accessible surface: 749.574  Positive charged surface: 485.283  Negative charged surface: 264.292  Volume: 408.625
  Hydrophobic surface: 602.273  Hydrophilic surface: 147.301
 
 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.