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CHEMDIV-ZINC04571492

 MMsINC code: MMs00938093
Type: Neutral
Formula: C22H33N3O3
SMILES:   O=C(NC1CCCCC1)C(N(C(=O)CNC(=O)C)c1ccc(cc1)C)(CC)C
InChI:   InChI=1/C22H33N3O3/c1-5-22(4,21(28)24-18-9-7-6-8-10-18)25(20(27)15-23-17(3)26)19-13-11-16(2)12-14-19/h11-14,18H,5-10,15H2,1-4H3,(H,23,26)(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.63473  SlogP: 3.08172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228278  Sterimol/B1: 2.48854  Sterimol/B2: 4.66373  Sterimol/B3: 7.75023
  Sterimol/B4: 8.47851  Sterimol/L: 16.2843 
 
 Surface and Volume Properties
  Accessible surface: 662.055  Positive charged surface: 447.934  Negative charged surface: 214.121  Volume: 388.375
  Hydrophobic surface: 555.216  Hydrophilic surface: 106.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.