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PUBCHEM-ZINC00988245

 MMsINC code: MMs02750606
Type: Neutral
Formula: C18H22N4
SMILES:   n1c(C)c(C#CC(C)(C)c2cc(cc(c2)C)C)c(nc1N)N
InChI:   InChI=1/C18H22N4/c1-11-8-12(2)10-14(9-11)18(4,5)7-6-15-13(3)21-17(20)22-16(15)19/h8-10H,1-5H3,(H4,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -5.97879  SlogP: 2.89557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129078  Sterimol/B1: 2.31262  Sterimol/B2: 4.97418  Sterimol/B3: 5.01931
  Sterimol/B4: 6.19245  Sterimol/L: 15.8319 
 
 Surface and Volume Properties
  Accessible surface: 578.674  Positive charged surface: 392.767  Negative charged surface: 185.906  Volume: 310.75
  Hydrophobic surface: 381.161  Hydrophilic surface: 197.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.