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PUBCHEM-ZINC02493607

 MMsINC code: MMs02889443
Type: Neutral
Formula: C17H20N4O3
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(=O)N1CCCC1
InChI:   InChI=1/C17H20N4O3/c22-15(18-8-7-16(23)20-9-3-4-10-20)11-21-12-19-14-6-2-1-5-13(14)17(21)24/h1-2,5-6,12H,3-4,7-11H2,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.65519  SlogP: 0.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396368  Sterimol/B1: 2.23339  Sterimol/B2: 3.07667  Sterimol/B3: 4.1224
  Sterimol/B4: 5.49934  Sterimol/L: 20.0175 
 
 Surface and Volume Properties
  Accessible surface: 602.08  Positive charged surface: 422.514  Negative charged surface: 179.566  Volume: 313
  Hydrophobic surface: 453.209  Hydrophilic surface: 148.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.