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AURORAFEINCHEMIE-ZINC04089509

 MMsINC code: MMs00468414
Type: Neutral
Formula: C23H33N3O4
SMILES:   OC(=O)C(NC(=O)C1(CCN(CC1)C(=O)C1NCCC1)c1ccccc1)C(CC)C
InChI:   InChI=1/C23H33N3O4/c1-3-16(2)19(21(28)29)25-22(30)23(17-8-5-4-6-9-17)11-14-26(15-12-23)20(27)18-10-7-13-24-18/h4-6,8-9,16,18-19,24H,3,7,10-15H2,1-2H3,(H,25,30)(H,28,29)/t16-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -3.52169  SlogP: 1.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902543  Sterimol/B1: 3.24981  Sterimol/B2: 4.12307  Sterimol/B3: 5.90731
  Sterimol/B4: 7.30202  Sterimol/L: 17.6761 
 
 Surface and Volume Properties
  Accessible surface: 671.796  Positive charged surface: 464.693  Negative charged surface: 207.103  Volume: 408.75
  Hydrophobic surface: 492.138  Hydrophilic surface: 179.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.