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ENAMINE-ZINC05965834

 MMsINC code: MMs01648953
Type: Neutral
Formula: C21H30N2O4
SMILES:   O(C(=O)C1(CCCC1)CC(=O)NC(C)C)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C21H30N2O4/c1-14(2)22-18(24)12-21(9-5-6-10-21)20(26)27-13-19(25)23-17-8-7-15(3)16(4)11-17/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.86575  SlogP: 3.26024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748982  Sterimol/B1: 2.38681  Sterimol/B2: 5.26481  Sterimol/B3: 6.19287
  Sterimol/B4: 6.64674  Sterimol/L: 17.325 
 
 Surface and Volume Properties
  Accessible surface: 705.63  Positive charged surface: 481.179  Negative charged surface: 224.451  Volume: 377.125
  Hydrophobic surface: 573.119  Hydrophilic surface: 132.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.