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PUBCHEM-ZINC06469642

 MMsINC code: MMs03751169
Type: Neutral
Formula: C24H25N3O
SMILES:   O(C)c1ccccc1-c1c(-c2ccc(cc2)C(C)(C)C)c(C#N)c(nc1C)N
InChI:   InChI=1/C24H25N3O/c1-15-21(18-8-6-7-9-20(18)28-5)22(19(14-25)23(26)27-15)16-10-12-17(13-11-16)24(2,3)4/h6-13H,1-5H3,(H2,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.938 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: 0.191386  Sterimol/B1: 4.11201  Sterimol/B2: 5.72264  Sterimol/B3: 5.76958
  Sterimol/B4: 6.83234  Sterimol/L: 14.6453 
 
 Surface and Volume Properties
  Accessible surface: 634.338  Positive charged surface: 426.647  Negative charged surface: 206.568  Volume: 381.875
  Hydrophobic surface: 443.031  Hydrophilic surface: 191.307
 
 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.