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ANALYTICONDISCOVERY-ZINC04260720

 MMsINC code: MMs00034729
Type: Neutral
Formula: C22H29N3O5
SMILES:   O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)CC(CC(O)=O)(C)C
InChI:   InChI=1/C22H29N3O5/c1-13(2)14-5-7-15(8-6-14)25-20(29)19-16(23-21(25)30)9-10-24(19)17(26)11-22(3,4)12-18(27)28/h5-8,13,16,19H,9-12H2,1-4H3,(H,23,30)(H,27,28)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -4.77179  SlogP: 2.7267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686245  Sterimol/B1: 3.12386  Sterimol/B2: 4.11107  Sterimol/B3: 4.57514
  Sterimol/B4: 7.35605  Sterimol/L: 18.996 
 
 Surface and Volume Properties
  Accessible surface: 680.744  Positive charged surface: 459.038  Negative charged surface: 221.707  Volume: 392.75
  Hydrophobic surface: 432.9  Hydrophilic surface: 247.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00034730
ANALYTICONDISCOVERY-ZINC04260720