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CHEMBRIDGE-ZINC01069746

 MMsINC code: MMs00657893
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)CC)C1
InChI:   InChI=1/C22H27N3O4/c1-5-13(6-2)21(27)25-22-23-12-16-17(24-22)9-15(10-18(16)26)14-7-8-19(28-3)20(11-14)29-4/h7-8,11-13,15H,5-6,9-10H2,1-4H3,(H,23,24,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.86122  SlogP: 3.78117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686058  Sterimol/B1: 2.51766  Sterimol/B2: 4.27127  Sterimol/B3: 5.26401
  Sterimol/B4: 6.95978  Sterimol/L: 20.7716 
 
 Surface and Volume Properties
  Accessible surface: 698.416  Positive charged surface: 527.926  Negative charged surface: 170.49  Volume: 385.375
  Hydrophobic surface: 533.005  Hydrophilic surface: 165.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.