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PUBCHEM-ZINC05930702

 MMsINC code: MMs03449323
Type: Neutral
Formula: C23H25N5
SMILES:   n1c(Nc2c(cc(cc2C)C(C)(C)C)C)ccnc1Nc1ccc(cc1)C#N
InChI:   InChI=1/C23H25N5/c1-15-12-18(23(3,4)5)13-16(2)21(15)27-20-10-11-25-22(28-20)26-19-8-6-17(14-24)7-9-19/h6-13H,1-5H3,(H2,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -7.13283  SlogP: 5.74982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624109  Sterimol/B1: 2.30542  Sterimol/B2: 3.33179  Sterimol/B3: 5.02638
  Sterimol/B4: 6.92491  Sterimol/L: 20.8469 
 
 Surface and Volume Properties
  Accessible surface: 677.262  Positive charged surface: 436.861  Negative charged surface: 240.4  Volume: 383.125
  Hydrophobic surface: 481.375  Hydrophilic surface: 195.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.