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IBS-ZINC02263855

 MMsINC code: MMs01818290
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C(=O)C)cccc3)CC(CC)C
InChI:   InChI=1/C24H24N4O3/c1-4-14(2)13-31-24(30)20-21-23(27-19-11-6-5-10-18(19)26-21)28(22(20)25)17-9-7-8-16(12-17)15(3)29/h5-12,14H,4,13,25H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -6.34238  SlogP: 4.5614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671267  Sterimol/B1: 3.82374  Sterimol/B2: 4.65244  Sterimol/B3: 4.96654
  Sterimol/B4: 9.87738  Sterimol/L: 19.1802 
 
 Surface and Volume Properties
  Accessible surface: 728.334  Positive charged surface: 437.423  Negative charged surface: 290.911  Volume: 402.625
  Hydrophobic surface: 534.78  Hydrophilic surface: 193.554
 
 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.