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AURORAFEINCHEMIE-ZINC05254842

 MMsINC code: MMs00473256
Type: Neutral
Formula: C18H26N2O3
SMILES:   OC(=O)C(NC(=O)N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -2.99646  SlogP: 2.75987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894306  Sterimol/B1: 3.67546  Sterimol/B2: 3.9227  Sterimol/B3: 4.27933
  Sterimol/B4: 5.8752  Sterimol/L: 16.4712 
 
 Surface and Volume Properties
  Accessible surface: 585.014  Positive charged surface: 396.757  Negative charged surface: 188.256  Volume: 321.375
  Hydrophobic surface: 442.856  Hydrophilic surface: 142.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00473257
AURORAFEINCHEMIE-ZINC05254842