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ENAMINE-ZINC05050327

 MMsINC code: MMs01579048
Type: Neutral
Formula: C19H27N3O6
SMILES:   O(C(=O)c1nc(ccc1)C(OCC(=O)NC(CC)C)=O)CC(=O)NC(CC)C
InChI:   InChI=1/C19H27N3O6/c1-5-12(3)20-16(23)10-27-18(25)14-8-7-9-15(22-14)19(26)28-11-17(24)21-13(4)6-2/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,20,23)(H,21,24)/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.44 g/mol  logS: -3.25356  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746645  Sterimol/B1: 2.00685  Sterimol/B2: 2.88617  Sterimol/B3: 5.58889
  Sterimol/B4: 11.6371  Sterimol/L: 15.9551 
 
 Surface and Volume Properties
  Accessible surface: 736.644  Positive charged surface: 499.612  Negative charged surface: 237.032  Volume: 375.375
  Hydrophobic surface: 478.087  Hydrophilic surface: 258.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.