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PUBCHEM-ZINC05650056

 MMsINC code: MMs03336216
Type: Neutral
Formula: C24H33N3O3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)N(C)C
InChI:   InChI=1/C24H33N3O3/c1-5-27(6-2)16-17-30-21-14-12-19(13-15-21)18-22(24(29)26(3)4)25-23(28)20-10-8-7-9-11-20/h7-15,22H,5-6,16-18H2,1-4H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -4.02965  SlogP: 2.83647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611546  Sterimol/B1: 2.25235  Sterimol/B2: 4.45467  Sterimol/B3: 5.21021
  Sterimol/B4: 9.59425  Sterimol/L: 17.5025 
 
 Surface and Volume Properties
  Accessible surface: 753.039  Positive charged surface: 525.533  Negative charged surface: 227.505  Volume: 428.875
  Hydrophobic surface: 651.358  Hydrophilic surface: 101.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03336217
PUBCHEM-ZINC05650056