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IBS-ZINC01254339

 MMsINC code: MMs01764560
Type: Tautomer
Formula: C23H24N4O2
SMILES:   O(CC)c1cc(ccc1OCC)C1C2C(=CCCC2)C(C#N)C(=N)C1(C#N)C#N
InChI:   InChI=1/C23H24N4O2/c1-3-28-19-10-9-15(11-20(19)29-4-2)21-17-8-6-5-7-16(17)18(12-24)22(27)23(21,13-25)14-26/h7,9-11,17-18,21,27H,3-6,8H2,1-2H3/b27-22-/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.21022  SlogP: 4.50082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324923  Sterimol/B1: 2.57242  Sterimol/B2: 5.41322  Sterimol/B3: 5.8003
  Sterimol/B4: 9.34377  Sterimol/L: 13.1356 
 
 Surface and Volume Properties
  Accessible surface: 641.473  Positive charged surface: 398.295  Negative charged surface: 243.178  Volume: 376.375
  Hydrophobic surface: 376.228  Hydrophilic surface: 265.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01764559
IBS-ZINC01254339