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PUBCHEM-ZINC06469640

 MMsINC code: MMs03751167
Type: Neutral
Formula: C24H25N3O
SMILES:   O(C)c1ccc(cc1)-c1c(-c2ccc(cc2)C(C)(C)C)c(C#N)c(nc1C)N
InChI:   InChI=1/C24H25N3O/c1-15-21(16-8-12-19(28-5)13-9-16)22(20(14-25)23(26)27-15)17-6-10-18(11-7-17)24(2,3)4/h6-13H,1-5H3,(H2,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -7.74592  SlogP: 5.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125302  Sterimol/B1: 3.53223  Sterimol/B2: 3.72856  Sterimol/B3: 7.28784
  Sterimol/B4: 7.36362  Sterimol/L: 14.4828 
 
 Surface and Volume Properties
  Accessible surface: 631.955  Positive charged surface: 434.907  Negative charged surface: 195.106  Volume: 382.125
  Hydrophobic surface: 435.392  Hydrophilic surface: 196.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.