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PUBCHEM-ZINC05073465

 MMsINC code: MMs03197278
Type: Neutral
Formula: C19H24N2O3
SMILES:   o1nc2c(C(C(C(=O)C)C(O)(C2)C)c2ccc(N(C)C)cc2)c1C
InChI:   InChI=1/C19H24N2O3/c1-11(22)18-17(13-6-8-14(9-7-13)21(4)5)16-12(2)24-20-15(16)10-19(18,3)23/h6-9,17-18,23H,10H2,1-5H3/t17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=134.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -2.50617  SlogP: 2.69319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169877  Sterimol/B1: 2.18114  Sterimol/B2: 3.88543  Sterimol/B3: 3.94672
  Sterimol/B4: 8.17009  Sterimol/L: 14.001 
 
 Surface and Volume Properties
  Accessible surface: 548.719  Positive charged surface: 391.023  Negative charged surface: 157.696  Volume: 322.625
  Hydrophobic surface: 460.91  Hydrophilic surface: 87.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.