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AURORAFEINCHEMIE-ZINC02123419

 MMsINC code: MMs00450885
Type: Neutral
Formula: C22H29N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C22H29N3O5/c1-22(2,3)30-21(29)24-18(12-15-13-23-17-7-5-4-6-16(15)17)19(26)25-10-8-14(9-11-25)20(27)28/h4-7,13-14,18,23H,8-12H2,1-3H3,(H,24,29)(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.31211  SlogP: 2.92687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069612  Sterimol/B1: 2.40006  Sterimol/B2: 4.12518  Sterimol/B3: 4.93986
  Sterimol/B4: 8.33775  Sterimol/L: 16.0531 
 
 Surface and Volume Properties
  Accessible surface: 649.7  Positive charged surface: 431.37  Negative charged surface: 215.196  Volume: 394.125
  Hydrophobic surface: 409.357  Hydrophilic surface: 240.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00450886
AURORAFEINCHEMIE-ZINC02123419