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CHEMBRIDGE-ZINC02898315

 MMsINC code: MMs00738302
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C(NC(=O)NC(c1ccccc1)c1ccccc1)C(NC(=O)C)C(CC)C
InChI:   InChI=1/C22H27N3O3/c1-4-15(2)19(23-16(3)26)21(27)25-22(28)24-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,19-20H,4H2,1-3H3,(H,23,26)(H2,24,25,27,28)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.95334  SlogP: 3.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117028  Sterimol/B1: 3.70362  Sterimol/B2: 4.35137  Sterimol/B3: 4.90695
  Sterimol/B4: 6.96715  Sterimol/L: 17.1788 
 
 Surface and Volume Properties
  Accessible surface: 669.427  Positive charged surface: 400.189  Negative charged surface: 269.238  Volume: 381.75
  Hydrophobic surface: 535.901  Hydrophilic surface: 133.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.