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PUBCHEM-ZINC05847201

 MMsINC code: MMs03414393
Type: Neutral
Formula: C16H21N3O3
SMILES:   O=C1NC(=O)N(COCC)C(Cc2cc(N)ccc2)=C1CC
InChI:   InChI=1/C16H21N3O3/c1-3-13-14(9-11-6-5-7-12(17)8-11)19(10-22-4-2)16(21)18-15(13)20/h5-8H,3-4,9-10,17H2,1-2H3,(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.86363  SlogP: 2.02117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241338  Sterimol/B1: 2.20275  Sterimol/B2: 2.22541  Sterimol/B3: 6.37379
  Sterimol/B4: 8.75823  Sterimol/L: 13.8128 
 
 Surface and Volume Properties
  Accessible surface: 530.427  Positive charged surface: 343.575  Negative charged surface: 186.852  Volume: 292.75
  Hydrophobic surface: 302.706  Hydrophilic surface: 227.721
 
 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.