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PUBCHEM-ZINC06024193

 MMsINC code: MMs03498998
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1CCN(CC1)C(=O)C1C(C2C(N=C1C)=CC(CC2=O)(C)C)c1cc(O)ccc1
InChI:   InChI=1/C23H28N2O4/c1-14-19(22(28)25-7-9-29-10-8-25)20(15-5-4-6-16(26)11-15)21-17(24-14)12-23(2,3)13-18(21)27/h4-6,11-12,19-21,26H,7-10,13H2,1-3H3/t19-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=113.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -3.2317  SlogP: 2.9244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276764  Sterimol/B1: 2.14508  Sterimol/B2: 4.78171  Sterimol/B3: 6.34541
  Sterimol/B4: 7.9767  Sterimol/L: 14.5535 
 
 Surface and Volume Properties
  Accessible surface: 625.496  Positive charged surface: 431.104  Negative charged surface: 194.392  Volume: 382.125
  Hydrophobic surface: 466.629  Hydrophilic surface: 158.867
 
 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


MMs03498999
PUBCHEM-ZINC06024193


MMs03499000
PUBCHEM-ZINC06024193