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AURORAFEINCHEMIE-ZINC05346030

 MMsINC code: MMs00474205
Type: Neutral
Formula: C22H32N2O3
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC1CCCCCC1)cccc2
InChI:   InChI=1/C22H32N2O3/c1-22(2,3)27-21(26)24-15-17-11-9-8-10-16(17)14-19(24)20(25)23-18-12-6-4-5-7-13-18/h8-11,18-19H,4-7,12-15H2,1-3H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.82627  SlogP: 4.45377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868085  Sterimol/B1: 2.14784  Sterimol/B2: 3.69746  Sterimol/B3: 5.16166
  Sterimol/B4: 8.76706  Sterimol/L: 16.9013 
 
 Surface and Volume Properties
  Accessible surface: 643.121  Positive charged surface: 456.788  Negative charged surface: 186.334  Volume: 381.625
  Hydrophobic surface: 553.504  Hydrophilic surface: 89.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.