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CHEMDIV-ZINC02271176

 MMsINC code: MMs00872757
Type: Neutral
Formula: C22H28N4O
SMILES:   O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)NCCCN(C)C
InChI:   InChI=1/C22H28N4O/c1-22(2)13-17-18(14-23)21(24-11-8-12-26(3)4)25-20(19(17)15-27-22)16-9-6-5-7-10-16/h5-7,9-10H,8,11-13,15H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -4.03472  SlogP: 4.10155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045093  Sterimol/B1: 2.00395  Sterimol/B2: 4.47538  Sterimol/B3: 4.71537
  Sterimol/B4: 9.11089  Sterimol/L: 18.0844 
 
 Surface and Volume Properties
  Accessible surface: 666.182  Positive charged surface: 485.75  Negative charged surface: 179.016  Volume: 379.75
  Hydrophobic surface: 517.296  Hydrophilic surface: 148.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00872758
CHEMDIV-ZINC02271176