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PUBCHEM-ZINC02597204

 MMsINC code: MMs02905369
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C(=O)CC)c1ccc(cc1OCC)\C=C/1\N=C2N(CCCCC2)C\1=O
InChI:   InChI=1/C20H24N2O4/c1-3-19(23)26-16-10-9-14(13-17(16)25-4-2)12-15-20(24)22-11-7-5-6-8-18(22)21-15/h9-10,12-13H,3-8,11H2,1-2H3/b15-12+

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Potential Energy
Epot(MMFF94)=88.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -4.19626  SlogP: 3.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709483  Sterimol/B1: 2.12531  Sterimol/B2: 2.65443  Sterimol/B3: 4.93778
  Sterimol/B4: 8.99845  Sterimol/L: 16.6294 
 
 Surface and Volume Properties
  Accessible surface: 648.338  Positive charged surface: 454.175  Negative charged surface: 194.163  Volume: 346.25
  Hydrophobic surface: 527.627  Hydrophilic surface: 120.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02905371
PUBCHEM-ZINC02597204


MMs02905370
PUBCHEM-ZINC02597204