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AURORAFEINCHEMIE-ZINC04084858

 MMsINC code: MMs00467889
Type: Neutral
Formula: C22H31N3O4
SMILES:   OC(=O)C1N(CCC1)C(=O)C1CCC(CC1)CNC(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C22H31N3O4/c23-18(13-15-5-2-1-3-6-15)20(26)24-14-16-8-10-17(11-9-16)21(27)25-12-4-7-19(25)22(28)29/h1-3,5-6,16-19H,4,7-14,23H2,(H,24,26)(H,28,29)/t16-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -2.68737  SlogP: 1.55457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420236  Sterimol/B1: 2.32151  Sterimol/B2: 2.76619  Sterimol/B3: 4.61109
  Sterimol/B4: 8.07281  Sterimol/L: 20.9042 
 
 Surface and Volume Properties
  Accessible surface: 709.553  Positive charged surface: 485.022  Negative charged surface: 224.531  Volume: 395.875
  Hydrophobic surface: 522.273  Hydrophilic surface: 187.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.