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ASINEX-ZINC01197071

 MMsINC code: MMs00230785
Type: Tautomer
Formula: C21H29NO4
SMILES:   OC1(CC(=O)/C(=C(/O)\C)/C(C1C(=O)C)c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,19-20,23,26H,6-7,12H2,1-5H3/b18-13+/t19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.466 g/mol  logS: -2.65512  SlogP: 3.3774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157111  Sterimol/B1: 2.46951  Sterimol/B2: 3.51419  Sterimol/B3: 5.6532
  Sterimol/B4: 7.46342  Sterimol/L: 14.2586 
 
 Surface and Volume Properties
  Accessible surface: 595.022  Positive charged surface: 407.655  Negative charged surface: 187.368  Volume: 362
  Hydrophobic surface: 399.139  Hydrophilic surface: 195.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00230782
ASINEX-ZINC01197071