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AURORAFEINCHEMIE-ZINC05347328

 MMsINC code: MMs00474418
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C(=O)C(NC(=O)Nc1ccc(cc1)CCCC)Cc1ccccc1)C
InChI:   InChI=1/C21H26N2O3/c1-3-4-8-16-11-13-18(14-12-16)22-21(25)23-19(20(24)26-2)15-17-9-6-5-7-10-17/h5-7,9-14,19H,3-4,8,15H2,1-2H3,(H2,22,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -5.68531  SlogP: 3.93494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043174  Sterimol/B1: 2.87911  Sterimol/B2: 4.45516  Sterimol/B3: 6.28636
  Sterimol/B4: 6.65852  Sterimol/L: 18.6803 
 
 Surface and Volume Properties
  Accessible surface: 687.164  Positive charged surface: 463.137  Negative charged surface: 224.027  Volume: 363.5
  Hydrophobic surface: 586.624  Hydrophilic surface: 100.54
 
 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.