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PUBCHEM-ZINC05625192

 MMsINC code: MMs03327813
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(/CC)\C=1C(=O)NC(=O)N(C=1O)c1ccccc1
InChI:   InChI=1/C18H21N3O4/c1-2-14(19-11-13-9-6-10-25-13)15-16(22)20-18(24)21(17(15)23)12-7-4-3-5-8-12/h3-5,7-8,13,23H,2,6,9-11H2,1H3,(H,20,22,24)/b19-14-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.43407  SlogP: 2.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287788  Sterimol/B1: 2.00393  Sterimol/B2: 2.43811  Sterimol/B3: 6.7517
  Sterimol/B4: 8.99382  Sterimol/L: 12.9398 
 
 Surface and Volume Properties
  Accessible surface: 572.597  Positive charged surface: 377.874  Negative charged surface: 194.722  Volume: 322.625
  Hydrophobic surface: 416.242  Hydrophilic surface: 156.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03327814
PUBCHEM-ZINC05625192