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AURORAFEINCHEMIE-ZINC05322460

 MMsINC code: MMs00473749
Type: Neutral
Formula: C22H33N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)NC1CCCCC1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C22H33N3O2/c1-3-15(2)20(22(27)24-18-11-5-4-6-12-18)25-21(26)19-13-16-9-7-8-10-17(16)14-23-19/h7-10,15,18-20,23H,3-6,11-14H2,1-2H3,(H,24,27)(H,25,26)/t15-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -4.3715  SlogP: 2.94707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411366  Sterimol/B1: 2.12457  Sterimol/B2: 3.17013  Sterimol/B3: 3.78663
  Sterimol/B4: 10.894  Sterimol/L: 18.6566 
 
 Surface and Volume Properties
  Accessible surface: 682.036  Positive charged surface: 484.847  Negative charged surface: 197.189  Volume: 385.25
  Hydrophobic surface: 561.627  Hydrophilic surface: 120.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.