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CHEMBLOCK-ZINC04775980

 MMsINC code: MMs00578863
Type: Neutral
Formula: C23H21N3O5
SMILES:   O1CCn2c(c3N(C)C(=O)N(C)C(=O)c3c2-c2ccccc2)C1c1cc(O)c(O)cc1
InChI:   InChI=1/C23H21N3O5/c1-24-19-17(22(29)25(2)23(24)30)18(13-6-4-3-5-7-13)26-10-11-31-21(20(19)26)14-8-9-15(27)16(28)12-14/h3-9,12,21,27-28H,10-11H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=108.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -3.92029  SlogP: 3.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117444  Sterimol/B1: 2.28758  Sterimol/B2: 5.44106  Sterimol/B3: 5.68962
  Sterimol/B4: 7.27917  Sterimol/L: 16.5774 
 
 Surface and Volume Properties
  Accessible surface: 622.961  Positive charged surface: 424.614  Negative charged surface: 198.346  Volume: 374.625
  Hydrophobic surface: 454.103  Hydrophilic surface: 168.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.