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ASINEX-ZINC00626401

 MMsINC code: MMs00142709
Type: Tautomer
Formula: C24H24N2O3
SMILES:   O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccc(cc1)CC
InChI:   InChI=1/C24H24N2O3/c1-3-16-8-10-17(11-9-16)22-21(15(2)27)23(28)24(29)26(22)13-12-18-14-25-20-7-5-4-6-19(18)20/h4-11,14,21-22,25H,3,12-13H2,1-2H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.10881  SlogP: 3.72604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150288  Sterimol/B1: 2.51175  Sterimol/B2: 2.7254  Sterimol/B3: 5.08682
  Sterimol/B4: 10.2924  Sterimol/L: 15.2724 
 
 Surface and Volume Properties
  Accessible surface: 627.942  Positive charged surface: 376.524  Negative charged surface: 245.748  Volume: 379.625
  Hydrophobic surface: 451.528  Hydrophilic surface: 176.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00142708
ASINEX-ZINC00626401