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PUBCHEM-ZINC05503524

 MMsINC code: MMs03290233
Type: Neutral
Formula: C18H18N4
SMILES:   [nH]1c2c(nc1C(CCc1[nH]c3c(n1)cccc3)C)cccc2
InChI:   InChI=1/C18H18N4/c1-12(18-21-15-8-4-5-9-16(15)22-18)10-11-17-19-13-6-2-3-7-14(13)20-17/h2-9,12H,10-11H2,1H3,(H,19,20)(H,21,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.37 g/mol  logS: -4.15586  SlogP: 4.17547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638395  Sterimol/B1: 2.07516  Sterimol/B2: 3.6839  Sterimol/B3: 4.00373
  Sterimol/B4: 7.46639  Sterimol/L: 17.2122 
 
 Surface and Volume Properties
  Accessible surface: 566.652  Positive charged surface: 350.705  Negative charged surface: 215.947  Volume: 291.75
  Hydrophobic surface: 467.013  Hydrophilic surface: 99.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.