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AURORAFEINCHEMIE-ZINC05205140

 MMsINC code: MMs00472793
Type: Neutral
Formula: C22H29N3O5
SMILES:   O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C22H29N3O5/c1-13(2)19(21(27)25-9-7-14(8-10-25)22(28)29)23-20(26)18-12-15-11-16(30-4)5-6-17(15)24(18)3/h5-6,11-14,19H,7-10H2,1-4H3,(H,23,26)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.02025  SlogP: 2.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470165  Sterimol/B1: 2.57397  Sterimol/B2: 3.55383  Sterimol/B3: 5.4883
  Sterimol/B4: 5.64468  Sterimol/L: 21.663 
 
 Surface and Volume Properties
  Accessible surface: 676.346  Positive charged surface: 478.079  Negative charged surface: 193.389  Volume: 395.5
  Hydrophobic surface: 494.651  Hydrophilic surface: 181.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00472794
AURORAFEINCHEMIE-ZINC05205140