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IBS-ZINC01254339

 MMsINC code: MMs01764559
Type: Neutral
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)=142.749 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: 0.313528  Sterimol/B1: 2.57322  Sterimol/B2: 5.29709  Sterimol/B3: 5.95155
  Sterimol/B4: 9.35404  Sterimol/L: 13.0607 
 
 Surface and Volume Properties
  Accessible surface: 641.195  Positive charged surface: 399.107  Negative charged surface: 242.088  Volume: 379.375
  Hydrophobic surface: 376.524  Hydrophilic surface: 264.671
 
 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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Ions/Tautomers related molecules


MMs01764560
IBS-ZINC01254339