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CHEMDIV-ZINC06753209

 MMsINC code: MMs01016377
Type: Neutral
Formula: C22H23N3O3
SMILES:   Oc1ccc(cc1-c1n[nH]c2c1C(N(CCOC)C2=O)c1ccc(cc1)C)C
InChI:   InChI=1/C22H23N3O3/c1-13-4-7-15(8-5-13)21-18-19(16-12-14(2)6-9-17(16)26)23-24-20(18)22(27)25(21)10-11-28-3/h4-9,12,21,26H,10-11H2,1-3H3,(H,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=111.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.02799  SlogP: 3.68624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220963  Sterimol/B1: 1.99946  Sterimol/B2: 3.90972  Sterimol/B3: 5.14616
  Sterimol/B4: 10.1069  Sterimol/L: 15.0443 
 
 Surface and Volume Properties
  Accessible surface: 616.699  Positive charged surface: 427.913  Negative charged surface: 188.786  Volume: 368.125
  Hydrophobic surface: 476.187  Hydrophilic surface: 140.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.