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AURORAFEINCHEMIE-ZINC05205140

 MMsINC code: MMs00472794
Type: Ionized
Formula: C22H28N3O5-
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -3.2807  SlogP: 1.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055962  Sterimol/B1: 2.32615  Sterimol/B2: 3.23349  Sterimol/B3: 5.55322
  Sterimol/B4: 6.63182  Sterimol/L: 20.8547 
 
 Surface and Volume Properties
  Accessible surface: 691.578  Positive charged surface: 466.258  Negative charged surface: 220.154  Volume: 402.5
  Hydrophobic surface: 516.464  Hydrophilic surface: 175.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00472793
AURORAFEINCHEMIE-ZINC05205140