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COMGENEX-ZINC04930580

 MMsINC code: MMs01171045
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\NCC=C
InChI:   InChI=1/C14H18N2O3/c1-4-9-15-14(19-5-2)16-13(17)11-7-6-8-12(10-11)18-3/h4,6-8,10H,1,5,9H2,2-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.96373  SlogP: 2.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486974  Sterimol/B1: 2.5505  Sterimol/B2: 3.1269  Sterimol/B3: 3.60599
  Sterimol/B4: 9.69374  Sterimol/L: 14.9065 
 
 Surface and Volume Properties
  Accessible surface: 543.706  Positive charged surface: 371.9  Negative charged surface: 171.806  Volume: 265.5
  Hydrophobic surface: 402.523  Hydrophilic surface: 141.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.