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ENAMINE-ZINC03415797

 MMsINC code: MMs01428674
Type: Neutral
Formula: C24H28N2O3
SMILES:   o1nc(C)c(COc2cc3c(cc2C(=O)NC2CCCCCC2)cccc3)c1C
InChI:   InChI=1/C24H28N2O3/c1-16-22(17(2)29-26-16)15-28-23-14-19-10-8-7-9-18(19)13-21(23)24(27)25-20-11-5-3-4-6-12-20/h7-10,13-14,20H,3-6,11-12,15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.48666  SlogP: 5.74264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128934  Sterimol/B1: 2.10026  Sterimol/B2: 3.57881  Sterimol/B3: 7.14049
  Sterimol/B4: 11.2983  Sterimol/L: 15.3859 
 
 Surface and Volume Properties
  Accessible surface: 684.019  Positive charged surface: 429.266  Negative charged surface: 244.997  Volume: 394
  Hydrophobic surface: 630.922  Hydrophilic surface: 53.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.