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IBS-ZINC02449088

 MMsINC code: MMs01867888
Type: Neutral
Formula: C24H31N5O2
SMILES:   O=C1N(C=Nc2n(c3nc4c(nc3c12)cccc4)CCCOC(C)C)CCCCCC
InChI:   InChI=1/C24H31N5O2/c1-4-5-6-9-13-28-16-25-22-20(24(28)30)21-23(29(22)14-10-15-31-17(2)3)27-19-12-8-7-11-18(19)26-21/h7-8,11-12,16-17H,4-6,9-10,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -6.528  SlogP: 5.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310731  Sterimol/B1: 2.28429  Sterimol/B2: 4.64441  Sterimol/B3: 5.21765
  Sterimol/B4: 10.4774  Sterimol/L: 21.9595 
 
 Surface and Volume Properties
  Accessible surface: 789.94  Positive charged surface: 568.712  Negative charged surface: 221.228  Volume: 424.875
  Hydrophobic surface: 620.218  Hydrophilic surface: 169.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.