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CHEMBRIDGE-ZINC04809701

 MMsINC code: MMs00788252
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C26H23N3O2/c1-17-11-22-23(12-18(17)2)29-26(28-22)21(15-27)13-20-9-10-24(25(14-20)30-3)31-16-19-7-5-4-6-8-19/h4-14H,16H2,1-3H3,(H,28,29)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -7.08714  SlogP: 6.09792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239659  Sterimol/B1: 2.98032  Sterimol/B2: 3.14642  Sterimol/B3: 4.09155
  Sterimol/B4: 7.55747  Sterimol/L: 23.2128 
 
 Surface and Volume Properties
  Accessible surface: 743.669  Positive charged surface: 454.853  Negative charged surface: 288.816  Volume: 406.25
  Hydrophobic surface: 636.494  Hydrophilic surface: 107.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.