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ASINEX-ZINC03880767

 MMsINC code: MMs00291557
Type: Neutral
Formula: C17H19N3O4
SMILES:   O1CCCC1CN1C(=O)\C(=C/Nc2cc(ccc2)C)\C(=O)NC1=O
InChI:   InChI=1/C17H19N3O4/c1-11-4-2-5-12(8-11)18-9-14-15(21)19-17(23)20(16(14)22)10-13-6-3-7-24-13/h2,4-5,8-9,13,18H,3,6-7,10H2,1H3,(H,19,21,23)/b14-9-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -3.4637  SlogP: 1.54822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391377  Sterimol/B1: 2.23679  Sterimol/B2: 3.23256  Sterimol/B3: 3.92713
  Sterimol/B4: 8.45559  Sterimol/L: 16.5539 
 
 Surface and Volume Properties
  Accessible surface: 571.312  Positive charged surface: 369.624  Negative charged surface: 201.688  Volume: 304.125
  Hydrophobic surface: 431.582  Hydrophilic surface: 139.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.