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IBS-ZINC05094149

 MMsINC code: MMs01922397
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(Cc1ccccc1)C(=O)C(C#N)c1nc2c(nc1N1CC(CCC1)C)cccc2
InChI:   InChI=1/C24H24N4O2/c1-17-8-7-13-28(15-17)23-22(26-20-11-5-6-12-21(20)27-23)19(14-25)24(29)30-16-18-9-3-2-4-10-18/h2-6,9-12,17,19H,7-8,13,15-16H2,1H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.49462  SlogP: 4.48308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930334  Sterimol/B1: 2.54863  Sterimol/B2: 3.7039  Sterimol/B3: 5.63863
  Sterimol/B4: 11.4805  Sterimol/L: 17.1066 
 
 Surface and Volume Properties
  Accessible surface: 716.877  Positive charged surface: 445.801  Negative charged surface: 271.076  Volume: 394.75
  Hydrophobic surface: 571.666  Hydrophilic surface: 145.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.