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CHEMBRIDGE-ZINC03890192

 MMsINC code: MMs00756656
Type: Neutral
Formula: C22H26N2O3
SMILES:   Oc1ccc(cc1)C1C2=C(N=C(C)C1C(=O)N1CCCCC1)CCCC2=O
InChI:   InChI=1/C22H26N2O3/c1-14-19(22(27)24-12-3-2-4-13-24)20(15-8-10-16(25)11-9-15)21-17(23-14)6-5-7-18(21)26/h8-11,19-20,25H,2-7,12-13H2,1H3/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=64.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.11881  SlogP: 3.5861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.342684  Sterimol/B1: 2.13913  Sterimol/B2: 5.49463  Sterimol/B3: 6.5993
  Sterimol/B4: 7.95609  Sterimol/L: 13.6222 
 
 Surface and Volume Properties
  Accessible surface: 596.347  Positive charged surface: 419.614  Negative charged surface: 176.733  Volume: 356.125
  Hydrophobic surface: 498.21  Hydrophilic surface: 98.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00756657
CHEMBRIDGE-ZINC03890192