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PUBCHEM-ZINC05884292

 MMsINC code: MMs03427974
Type: Neutral
Formula: C18H22N4O3
SMILES:   O=C1N=C(NC(N)=C1C(CCc1ccc(cc1)C(OCC)=O)C=C)N
InChI:   InChI=1/C18H22N4O3/c1-3-12(14-15(19)21-18(20)22-16(14)23)8-5-11-6-9-13(10-7-11)17(24)25-4-2/h3,6-7,9-10,12H,1,4-5,8H2,2H3,(H5,19,20,21,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -4.91611  SlogP: 1.21287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848714  Sterimol/B1: 2.89122  Sterimol/B2: 4.1798  Sterimol/B3: 5.45295
  Sterimol/B4: 6.23718  Sterimol/L: 18.6326 
 
 Surface and Volume Properties
  Accessible surface: 627.792  Positive charged surface: 418.833  Negative charged surface: 208.959  Volume: 331.875
  Hydrophobic surface: 323.568  Hydrophilic surface: 304.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.