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MAYBRIDGE-ZINC01033283

 MMsINC code: MMs02150190
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CCC(CC3)C(OCC)=O)c2C)cc1
InChI:   InChI=1/C20H25N3O4/c1-4-27-20(25)15-9-11-22(12-10-15)19(24)18-13-21-23(14(18)2)16-5-7-17(26-3)8-6-16/h5-8,13,15H,4,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.98694  SlogP: 2.60462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510448  Sterimol/B1: 2.07766  Sterimol/B2: 3.33803  Sterimol/B3: 4.38723
  Sterimol/B4: 8.60704  Sterimol/L: 19.6004 
 
 Surface and Volume Properties
  Accessible surface: 664.992  Positive charged surface: 474.49  Negative charged surface: 190.503  Volume: 359.875
  Hydrophobic surface: 549.216  Hydrophilic surface: 115.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.