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NIH-ZINC04119133

 MMsINC code: MMs02532532
Type: Neutral
Formula: C25H31N3O6
SMILES:   O(CC)c1ccc(NC(=O)c2cc(C(=O)NC3CCN(CC3)C(OCC)=O)c(cc2)CO)cc1
InChI:   InChI=1/C25H31N3O6/c1-3-33-21-9-7-19(8-10-21)26-23(30)17-5-6-18(16-29)22(15-17)24(31)27-20-11-13-28(14-12-20)25(32)34-4-2/h5-10,15,20,29H,3-4,11-14,16H2,1-2H3,(H,26,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.538 g/mol  logS: -4.6726  SlogP: 3.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391022  Sterimol/B1: 2.49986  Sterimol/B2: 4.09363  Sterimol/B3: 4.4415
  Sterimol/B4: 12.7066  Sterimol/L: 22.0025 
 
 Surface and Volume Properties
  Accessible surface: 826.964  Positive charged surface: 585.727  Negative charged surface: 241.238  Volume: 448.125
  Hydrophobic surface: 621.092  Hydrophilic surface: 205.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.