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ENAMINE-ZINC04485157

MMsINC code: MMs01541347

Type: Neutral
Formula: C21H23N3O4
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C21H23N3O4/c1-14-10-17(15(2)24(14)11-16-6-5-9-27-16)19(25)13-28-21(26)18-12-23-8-4-3-7-20(23)22-18/h3-4,7-8,10,12,16H,5-6,9,11,13H2,1-2H3/t16-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.90865  SlogP: 3.28404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257923  Sterimol/B1: 2.39066  Sterimol/B2: 2.7367  Sterimol/B3: 4.91454
  Sterimol/B4: 6.91321  Sterimol/L: 21.8241 
 
 Surface and Volume Properties
  Accessible surface: 670.849  Positive charged surface: 428.494  Negative charged surface: 242.354  Volume: 365.75
  Hydrophobic surface: 554.127  Hydrophilic surface: 116.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.