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PUBCHEM-ZINC06692018

 MMsINC code: MMs03839595
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1CCN(CC1)C(=O)C1C(C2C(N=C1C)=CCCC2=O)c1cc(O)ccc1
InChI:   InChI=1/C21H24N2O4/c1-13-18(21(26)23-8-10-27-11-9-23)19(14-4-2-5-15(24)12-14)20-16(22-13)6-3-7-17(20)25/h2,4-6,12,18-20,24H,3,7-11H2,1H3/t18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=114.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.20126  SlogP: 2.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25888  Sterimol/B1: 2.20212  Sterimol/B2: 2.32451  Sterimol/B3: 7.25422
  Sterimol/B4: 8.56527  Sterimol/L: 14.1336 
 
 Surface and Volume Properties
  Accessible surface: 572.026  Positive charged surface: 414.937  Negative charged surface: 157.089  Volume: 348.25
  Hydrophobic surface: 447.106  Hydrophilic surface: 124.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03839596
PUBCHEM-ZINC06692018