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AURORAFEINCHEMIE-ZINC05324731

 MMsINC code: MMs00473849
Type: Ionized
Formula: C22H28N3O5-
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[
O-]
InChI:   InChI=1/C22H29N3O5/c1-22(2,3)30-21(29)25-10-8-14(9-11-25)19(26)24-18(20(27)28)12-15-13-23-17-7-5-4-6-16(15)17/h4-7,13-14,18,23H,8-12H2,1-3H3,(H,24,26)(H,27,28)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -3.57256  SlogP: 1.59217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816048  Sterimol/B1: 2.27083  Sterimol/B2: 5.81223  Sterimol/B3: 5.98994
  Sterimol/B4: 6.73104  Sterimol/L: 16.5442 
 
 Surface and Volume Properties
  Accessible surface: 683.352  Positive charged surface: 447.995  Negative charged surface: 232.101  Volume: 400.5
  Hydrophobic surface: 466.32  Hydrophilic surface: 217.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00473848
AURORAFEINCHEMIE-ZINC05324731