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ASINEX-ZINC04860913

 MMsINC code: MMs00387608
Type: Neutral
Formula: C20H27N3O4
SMILES:   O1CCOCC1CN(CC1=Cc2c(NC1=O)c(cc(c2)C)C)C(=O)N(C)C
InChI:   InChI=1/C20H27N3O4/c1-13-7-14(2)18-15(8-13)9-16(19(24)21-18)10-23(20(25)22(3)4)11-17-12-26-5-6-27-17/h7-9,17H,5-6,10-12H2,1-4H3,(H,21,24)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.0951  SlogP: 2.03794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823502  Sterimol/B1: 3.10416  Sterimol/B2: 4.14715  Sterimol/B3: 4.55178
  Sterimol/B4: 6.49486  Sterimol/L: 17.4792 
 
 Surface and Volume Properties
  Accessible surface: 622.49  Positive charged surface: 483.539  Negative charged surface: 138.951  Volume: 359
  Hydrophobic surface: 538.057  Hydrophilic surface: 84.433
 
 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.