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AURORAFEINCHEMIE-ZINC04090024

 MMsINC code: MMs00468488
Type: Neutral
Formula: C19H27N3O4
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C)c1ccccc1
InChI:   InChI=1/C19H27N3O4/c1-12(20)17(23)21-11-13-7-9-15(10-8-13)18(24)22-16(19(25)26)14-5-3-2-4-6-14/h2-6,12-13,15-16H,7-11,20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -2.50672  SlogP: 1.2938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407217  Sterimol/B1: 2.93333  Sterimol/B2: 3.22566  Sterimol/B3: 3.91414
  Sterimol/B4: 7.67211  Sterimol/L: 18.1773 
 
 Surface and Volume Properties
  Accessible surface: 652.627  Positive charged surface: 430.149  Negative charged surface: 222.479  Volume: 353.125
  Hydrophobic surface: 427.119  Hydrophilic surface: 225.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.