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ENAMINE-ZINC03214664

 MMsINC code: MMs01309055
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CCCC1CNC(=O)c1c(C)c(C(=O)NCC2OCCC2)c(cc1C)C
InChI:   InChI=1/C21H30N2O4/c1-13-10-14(2)19(21(25)23-12-17-7-5-9-27-17)15(3)18(13)20(24)22-11-16-6-4-8-26-16/h10,16-17H,4-9,11-12H2,1-3H3,(H,22,24)(H,23,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.48894  SlogP: 2.42946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660348  Sterimol/B1: 2.49363  Sterimol/B2: 2.91247  Sterimol/B3: 5.20723
  Sterimol/B4: 8.57631  Sterimol/L: 18.4915 
 
 Surface and Volume Properties
  Accessible surface: 692.566  Positive charged surface: 504.036  Negative charged surface: 188.53  Volume: 377.625
  Hydrophobic surface: 608.944  Hydrophilic surface: 83.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.