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PUBCHEM-ZINC06906728

 MMsINC code: MMs03897143
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCC(C)C
InChI:   InChI=1/C22H28N2O3/c1-17(2)13-14-23-21(25)20(15-18-9-5-3-6-10-18)24-22(26)27-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,23,25)(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -5.16919  SlogP: 3.95277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442944  Sterimol/B1: 2.88858  Sterimol/B2: 4.12151  Sterimol/B3: 4.9384
  Sterimol/B4: 7.10571  Sterimol/L: 20.0257 
 
 Surface and Volume Properties
  Accessible surface: 684.766  Positive charged surface: 439.897  Negative charged surface: 244.868  Volume: 379.625
  Hydrophobic surface: 560.393  Hydrophilic surface: 124.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.