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ENAMINE-ZINC02655886

 MMsINC code: MMs01278855
Type: Neutral
Formula: C19H21N3O5
SMILES:   o1nc(NC(=O)COC(=O)C2CC(=O)N(C2)c2ccc(cc2)CC)cc1C
InChI:   InChI=1/C19H21N3O5/c1-3-13-4-6-15(7-5-13)22-10-14(9-18(22)24)19(25)26-11-17(23)20-16-8-12(2)27-21-16/h4-8,14H,3,9-11H2,1-2H3,(H,20,21,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.93296  SlogP: 2.08019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165094  Sterimol/B1: 2.24129  Sterimol/B2: 3.81479  Sterimol/B3: 4.1518
  Sterimol/B4: 4.19913  Sterimol/L: 23.0348 
 
 Surface and Volume Properties
  Accessible surface: 664.561  Positive charged surface: 404.536  Negative charged surface: 260.026  Volume: 345.875
  Hydrophobic surface: 481.808  Hydrophilic surface: 182.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.