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AURORAFEINCHEMIE-ZINC00543811

 MMsINC code: MMs00447577
Type: Neutral
Formula: C19H28N2O3
SMILES:   O(C(=O)C(NC(=O)NC1CCCCCCC1)Cc1ccccc1)C
InChI:   InChI=1/C19H28N2O3/c1-24-18(22)17(14-15-10-6-5-7-11-15)21-19(23)20-16-12-8-3-2-4-9-13-16/h5-7,10-11,16-17H,2-4,8-9,12-14H2,1H3,(H2,20,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -4.34345  SlogP: 3.18277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992731  Sterimol/B1: 1.969  Sterimol/B2: 3.63968  Sterimol/B3: 3.81492
  Sterimol/B4: 11.0086  Sterimol/L: 13.5631 
 
 Surface and Volume Properties
  Accessible surface: 623.997  Positive charged surface: 439.433  Negative charged surface: 184.564  Volume: 339.125
  Hydrophobic surface: 552.803  Hydrophilic surface: 71.194
 
 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.