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MAYBRIDGE-ZINC01033885

 MMsINC code: MMs02150483
Type: Neutral
Formula: C20H25N3O5
SMILES:   O(CC(O)CNC(=O)Nc1ccc(cc1)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H25N3O5/c1-20(2,3)14-4-6-15(7-5-14)22-19(25)21-12-17(24)13-28-18-10-8-16(9-11-18)23(26)27/h4-11,17,24H,12-13H2,1-3H3,(H2,21,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -5.88018  SlogP: 3.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172624  Sterimol/B1: 2.11141  Sterimol/B2: 3.62349  Sterimol/B3: 4.78568
  Sterimol/B4: 5.28169  Sterimol/L: 23.5719 
 
 Surface and Volume Properties
  Accessible surface: 683.124  Positive charged surface: 406.929  Negative charged surface: 276.195  Volume: 367.625
  Hydrophobic surface: 443.139  Hydrophilic surface: 239.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.