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ENAMINE-ZINC03283569

 MMsINC code: MMs01349337
Type: Neutral
Formula: C16H21N3O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)NC1CCCCC1)C
InChI:   InChI=1/C16H21N3O3/c1-22-15(20)13-9-7-12(8-10-13)11-17-19-16(21)18-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H2,18,19,21)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.46434  SlogP: 2.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292559  Sterimol/B1: 2.55091  Sterimol/B2: 3.35648  Sterimol/B3: 3.58032
  Sterimol/B4: 7.90789  Sterimol/L: 17.1992 
 
 Surface and Volume Properties
  Accessible surface: 583.243  Positive charged surface: 421.266  Negative charged surface: 161.976  Volume: 299
  Hydrophobic surface: 449.036  Hydrophilic surface: 134.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.