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ENAMINE-ZINC06083578

 MMsINC code: MMs01653666
Type: Neutral
Formula: C16H17N3O3
SMILES:   O1CCOc2c1cc(cc2)CCNC(=O)c1ncc(nc1)C
InChI:   InChI=1/C16H17N3O3/c1-11-9-19-13(10-18-11)16(20)17-5-4-12-2-3-14-15(8-12)22-7-6-21-14/h2-3,8-10H,4-7H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -1.56001  SlogP: 1.52869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370239  Sterimol/B1: 2.83982  Sterimol/B2: 3.62713  Sterimol/B3: 4.12736
  Sterimol/B4: 4.19983  Sterimol/L: 19.4041 
 
 Surface and Volume Properties
  Accessible surface: 560.884  Positive charged surface: 417.775  Negative charged surface: 143.109  Volume: 282
  Hydrophobic surface: 463.655  Hydrophilic surface: 97.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.