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CHEMBRIDGE-ZINC01234306

 MMsINC code: MMs00693305
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(CC(=O)N\N=C/1\c2c(N(C)C\1=O)cccc2)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C22H25N3O3/c1-14-12-15(22(2,3)4)10-11-18(14)28-13-19(26)23-24-20-16-8-6-7-9-17(16)25(5)21(20)27/h6-12H,13H2,1-5H3,(H,23,26)/b24-20-

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Potential Energy
Epot(MMFF94)=139.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -6.33876  SlogP: 3.16822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141012  Sterimol/B1: 1.99611  Sterimol/B2: 3.61553  Sterimol/B3: 3.63305
  Sterimol/B4: 8.26195  Sterimol/L: 21.0954 
 
 Surface and Volume Properties
  Accessible surface: 687.188  Positive charged surface: 446.518  Negative charged surface: 240.67  Volume: 377.25
  Hydrophobic surface: 529.299  Hydrophilic surface: 157.889
 
 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.