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CHEMDIV-ZINC02459071

 MMsINC code: MMs00876661
Type: Tautomer
Formula: C22H24N2O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CC(O)C)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O4/c1-14(25)13-24-19(15-9-11-17(12-10-15)23(2)3)18(21(27)22(24)28)20(26)16-7-5-4-6-8-16/h4-12,14,18-19,25H,13H2,1-3H3/t14-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.81302  SlogP: 2.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216638  Sterimol/B1: 3.4942  Sterimol/B2: 4.27893  Sterimol/B3: 4.38529
  Sterimol/B4: 7.52841  Sterimol/L: 13.9142 
 
 Surface and Volume Properties
  Accessible surface: 590.955  Positive charged surface: 416.622  Negative charged surface: 174.333  Volume: 366.5
  Hydrophobic surface: 455.775  Hydrophilic surface: 135.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00876658
CHEMDIV-ZINC02459071