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CHEMBRIDGE-ZINC04997465

 MMsINC code: MMs00824503
Type: Neutral
Formula: C25H27N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2)C(C)(C
)C
InChI:   InChI=1/C25H27N3O2/c1-24(2,3)18-12-15(13-19(21(18)29)25(4,5)6)11-16(14-26)22-27-20-10-8-7-9-17(20)23(30)28-22/h7-13,29H,1-6H3,(H,27,28,30)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -7.90244  SlogP: 5.36778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646003  Sterimol/B1: 2.36031  Sterimol/B2: 3.41013  Sterimol/B3: 4.5169
  Sterimol/B4: 9.7037  Sterimol/L: 16.9688 
 
 Surface and Volume Properties
  Accessible surface: 667.682  Positive charged surface: 400.101  Negative charged surface: 267.581  Volume: 402.25
  Hydrophobic surface: 441.112  Hydrophilic surface: 226.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.