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CHEMBRIDGE-ZINC00637773

 MMsINC code: MMs00637335
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(CC(=O)NC1CCCCC1NC(=O)COc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H26N2O4/c25-21(15-27-17-9-3-1-4-10-17)23-19-13-7-8-14-20(19)24-22(26)16-28-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,23,25)(H,24,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.58104  SlogP: 2.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564641  Sterimol/B1: 2.35475  Sterimol/B2: 3.11419  Sterimol/B3: 3.97948
  Sterimol/B4: 11.4233  Sterimol/L: 18.4127 
 
 Surface and Volume Properties
  Accessible surface: 710.069  Positive charged surface: 446.872  Negative charged surface: 263.198  Volume: 378.5
  Hydrophobic surface: 615.425  Hydrophilic surface: 94.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.