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IBS-ZINC02321968

 MMsINC code: MMs01831844
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(CC(=O)N\N=C/1\c2c(N(C(C)C)C\1=O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O3/c1-13(2)23-17-7-5-4-6-16(17)19(20(23)25)22-21-18(24)12-26-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,21,24)/b22-19-

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Potential Energy
Epot(MMFF94)=117.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -5.28705  SlogP: 2.64932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171427  Sterimol/B1: 3.6234  Sterimol/B2: 3.62523  Sterimol/B3: 4.24511
  Sterimol/B4: 6.68454  Sterimol/L: 19.8019 
 
 Surface and Volume Properties
  Accessible surface: 654.395  Positive charged surface: 389.009  Negative charged surface: 265.387  Volume: 344.25
  Hydrophobic surface: 513.992  Hydrophilic surface: 140.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.