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PUBCHEM-ZINC06920524

 MMsINC code: MMs03902976
Type: Neutral
Formula: C18H18N4O4
SMILES:   O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C18H18N4O4/c1-10-7-25-18(26-10)17(9-20)14(16(17,8-19)15(21)22-18)12-6-11(23-2)4-5-13(12)24-3/h4-6,10,14H,7H2,1-3H3,(H2,21,22)/t10-,14+,16+,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.366 g/mol  logS: -2.95631  SlogP: 1.28087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231805  Sterimol/B1: 3.19534  Sterimol/B2: 5.65563  Sterimol/B3: 5.79985
  Sterimol/B4: 7.86402  Sterimol/L: 12.9813 
 
 Surface and Volume Properties
  Accessible surface: 562.699  Positive charged surface: 383.725  Negative charged surface: 178.974  Volume: 323.375
  Hydrophobic surface: 351.997  Hydrophilic surface: 210.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.