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PUBCHEM-ZINC01021889

 MMsINC code: MMs02759185
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1ccc(cc1)\C=N\NC(=O)CN1CC(CC1=O)c1ccccc1
InChI:   InChI=1/C20H21N3O3/c1-26-18-9-7-15(8-10-18)12-21-22-19(24)14-23-13-17(11-20(23)25)16-5-3-2-4-6-16/h2-10,12,17H,11,13-14H2,1H3,(H,22,24)/b21-12+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=109.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.6219  SlogP: 2.1614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303527  Sterimol/B1: 2.31659  Sterimol/B2: 3.41874  Sterimol/B3: 4.10363
  Sterimol/B4: 7.06938  Sterimol/L: 20.9437 
 
 Surface and Volume Properties
  Accessible surface: 659.792  Positive charged surface: 433.46  Negative charged surface: 226.333  Volume: 343.125
  Hydrophobic surface: 527.653  Hydrophilic surface: 132.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.