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ENAMINE-ZINC06541314

 MMsINC code: MMs01669269
Type: Neutral
Formula: C17H18N4O3
SMILES:   o1c(nnc1CN1C(=O)C2(NC1=O)CCCCC2)-c1ccccc1
InChI:   InChI=1/C17H18N4O3/c22-15-17(9-5-2-6-10-17)18-16(23)21(15)11-13-19-20-14(24-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -5.07238  SlogP: 2.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081316  Sterimol/B1: 2.6587  Sterimol/B2: 3.61356  Sterimol/B3: 3.63152
  Sterimol/B4: 6.70605  Sterimol/L: 16.3036 
 
 Surface and Volume Properties
  Accessible surface: 564.782  Positive charged surface: 340.452  Negative charged surface: 224.33  Volume: 299.5
  Hydrophobic surface: 415.979  Hydrophilic surface: 148.803
 
 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.