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MAYBRIDGE-ZINC01044045

 MMsINC code: MMs02155420
Type: Neutral
Formula: C22H21N3O5
SMILES:   O(c1ccc(OC(=O)N2CCC(OC(=O)n3ccnc3)CC2)cc1)c1ccccc1
InChI:   InChI=1/C22H21N3O5/c26-21(24-13-10-20(11-14-24)30-22(27)25-15-12-23-16-25)29-19-8-6-18(7-9-19)28-17-4-2-1-3-5-17/h1-9,12,15-16,20H,10-11,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -4.55806  SlogP: 4.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373271  Sterimol/B1: 2.45237  Sterimol/B2: 3.82273  Sterimol/B3: 3.83168
  Sterimol/B4: 5.34135  Sterimol/L: 23.6137 
 
 Surface and Volume Properties
  Accessible surface: 699.555  Positive charged surface: 460.82  Negative charged surface: 238.735  Volume: 376
  Hydrophobic surface: 599.061  Hydrophilic surface: 100.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.