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CHEMDIV-ZINC06753051

 MMsINC code: MMs01016212
Type: Neutral
Formula: C22H23N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H23N3O3/c1-13(2)14-7-9-15(10-8-14)21-18-19(16-5-3-4-6-17(16)27)23-24-20(18)22(28)25(21)11-12-26/h3-10,13,21,26-27H,11-12H2,1-2H3,(H,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=118.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.23933  SlogP: 3.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199347  Sterimol/B1: 2.33537  Sterimol/B2: 2.42903  Sterimol/B3: 5.37175
  Sterimol/B4: 9.94855  Sterimol/L: 13.6729 
 
 Surface and Volume Properties
  Accessible surface: 611.523  Positive charged surface: 416.549  Negative charged surface: 194.974  Volume: 362.875
  Hydrophobic surface: 390.095  Hydrophilic surface: 221.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.