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PUBCHEM-ZINC05930693

 MMsINC code: MMs03449315
Type: Neutral
Formula: C24H27N5
SMILES:   n1c(Nc2c(cc(cc2C)C(C)(C)C)C)c(cnc1Nc1ccc(cc1)C#N)C
InChI:   InChI=1/C24H27N5/c1-15-11-19(24(4,5)6)12-16(2)21(15)28-22-17(3)14-26-23(29-22)27-20-9-7-18(13-25)8-10-20/h7-12,14H,1-6H3,(H2,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.515 g/mol  logS: -7.2933  SlogP: 6.05824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930072  Sterimol/B1: 2.36672  Sterimol/B2: 5.51002  Sterimol/B3: 6.28535
  Sterimol/B4: 6.51175  Sterimol/L: 18.8473 
 
 Surface and Volume Properties
  Accessible surface: 691.408  Positive charged surface: 438.892  Negative charged surface: 252.515  Volume: 398.875
  Hydrophobic surface: 523.502  Hydrophilic surface: 167.906
 
 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.