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PUBCHEM-ZINC05424904

 MMsINC code: MMs03266222
Type: Neutral
Formula: C15H22N4
SMILES:   n1c(C)c(C23CC4CC(C2)CC(C3)C4)c(nc1N)N
InChI:   InChI=1/C15H22N4/c1-8-12(13(16)19-14(17)18-8)15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11H,2-7H2,1H3,(H4,16,17,18,19)/t9-,10+,11-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.369 g/mol  logS: -5.44722  SlogP: 2.41722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169635  Sterimol/B1: 2.23874  Sterimol/B2: 3.87577  Sterimol/B3: 3.88432
  Sterimol/B4: 6.89159  Sterimol/L: 12.6615 
 
 Surface and Volume Properties
  Accessible surface: 443.407  Positive charged surface: 349.768  Negative charged surface: 93.6386  Volume: 251
  Hydrophobic surface: 285.422  Hydrophilic surface: 157.985
 
 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.