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IBS-ZINC02426173

 MMsINC code: MMs01860187
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(c1N)-c1cc(cc(c1)C)C)cccc3
InChI:   InChI=1/C24H24N4O3/c1-14-10-15(2)12-16(11-14)28-22(25)20(24(29)31-13-17-6-5-9-30-17)21-23(28)27-19-8-4-3-7-18(19)26-21/h3-4,7-8,10-12,17H,5-6,9,13,25H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -6.427  SlogP: 4.10854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824633  Sterimol/B1: 2.75479  Sterimol/B2: 4.87836  Sterimol/B3: 5.85273
  Sterimol/B4: 9.99232  Sterimol/L: 17.9632 
 
 Surface and Volume Properties
  Accessible surface: 741.132  Positive charged surface: 485.157  Negative charged surface: 255.975  Volume: 397.375
  Hydrophobic surface: 611.028  Hydrophilic surface: 130.104
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.