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IBS-ZINC00548018

 MMsINC code: MMs01753233
Type: Neutral
Formula: C19H24N4
SMILES:   n1c(cc(nc1N\N=C\C(=C/c1ccc(cc1)C(C)C)\C)C)C
InChI:   InChI=1/C19H24N4/c1-13(2)18-8-6-17(7-9-18)10-14(3)12-20-23-19-21-15(4)11-16(5)22-19/h6-13H,1-5H3,(H,21,22,23)/b14-10+,20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -5.16542  SlogP: 4.71804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210457  Sterimol/B1: 1.969  Sterimol/B2: 3.05587  Sterimol/B3: 3.46432
  Sterimol/B4: 7.19579  Sterimol/L: 20.3735 
 
 Surface and Volume Properties
  Accessible surface: 632.674  Positive charged surface: 423.507  Negative charged surface: 209.167  Volume: 330.5
  Hydrophobic surface: 514.759  Hydrophilic surface: 117.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.