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IBS-ZINC02425656

 MMsINC code: MMs01860008
Type: Neutral
Formula: C24H28N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3
InChI:   InChI=1/C24H28N4O3/c25-22-20(24(29)31-15-17-9-6-14-30-17)21-23(27-19-11-5-4-10-18(19)26-21)28(22)13-12-16-7-2-1-3-8-16/h4-5,7,10-11,17H,1-3,6,8-9,12-15,25H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -5.62265  SlogP: 4.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382601  Sterimol/B1: 2.48696  Sterimol/B2: 3.86938  Sterimol/B3: 4.10826
  Sterimol/B4: 11.8587  Sterimol/L: 19.4007 
 
 Surface and Volume Properties
  Accessible surface: 738.66  Positive charged surface: 517.267  Negative charged surface: 221.393  Volume: 409.875
  Hydrophobic surface: 605.21  Hydrophilic surface: 133.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.