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CHEMBLOCK-ZINC04772705

 MMsINC code: MMs00578813
Type: Neutral
Formula: C18H18N4O3
SMILES:   O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1ccc(OCC)cc1
InChI:   InChI=1/C18H18N4O3/c1-3-23-13-6-4-12(5-7-13)14-16(9-19)15(21)22-18(17(14,16)10-20)24-8-11(2)25-18/h4-7,11,14H,3,8H2,1-2H3,(H2,21,22)/t11-,14-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=48.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -3.23314  SlogP: 1.66237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635231  Sterimol/B1: 3.44087  Sterimol/B2: 3.83149  Sterimol/B3: 4.34367
  Sterimol/B4: 6.35961  Sterimol/L: 16.8291 
 
 Surface and Volume Properties
  Accessible surface: 591.879  Positive charged surface: 378.878  Negative charged surface: 213.001  Volume: 318
  Hydrophobic surface: 348.535  Hydrophilic surface: 243.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.