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ENAMINE-ZINC03366917

 MMsINC code: MMs01399201
Type: Neutral
Formula: C19H23N3O6
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OC(C(=O)NC(=O)NCC)C)=O)c1C
InChI:   InChI=1/C19H23N3O6/c1-5-20-19(25)21-17(23)13(4)27-18(24)14-6-8-15(9-7-14)26-10-16-11(2)22-28-12(16)3/h6-9,13H,5,10H2,1-4H3,(H2,20,21,23,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -3.91354  SlogP: 2.52784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392413  Sterimol/B1: 3.61588  Sterimol/B2: 4.07858  Sterimol/B3: 4.37038
  Sterimol/B4: 6.35425  Sterimol/L: 22.4453 
 
 Surface and Volume Properties
  Accessible surface: 711.264  Positive charged surface: 427.256  Negative charged surface: 284.008  Volume: 362.25
  Hydrophobic surface: 504.872  Hydrophilic surface: 206.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.