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IBS-ZINC02339917

 MMsINC code: MMs01836982
Type: Neutral
Formula: C18H18N4O
SMILES:   O=C/1N=C2N(N=C3CCC=C3N2)\C\1=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H18N4O/c1-11(2)13-8-6-12(7-9-13)10-16-17(23)20-18-19-14-4-3-5-15(14)21-22(16)18/h4,6-11H,3,5H2,1-2H3,(H,19,20,23)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -5.14382  SlogP: 2.986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818005  Sterimol/B1: 2.26294  Sterimol/B2: 4.51982  Sterimol/B3: 5.23891
  Sterimol/B4: 6.69884  Sterimol/L: 13.5153 
 
 Surface and Volume Properties
  Accessible surface: 533.384  Positive charged surface: 342.095  Negative charged surface: 191.289  Volume: 297
  Hydrophobic surface: 352.599  Hydrophilic surface: 180.785
 
 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.