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AURORAFEINCHEMIE-ZINC06732253

 MMsINC code: MMs00480317
Type: Ionized
Formula: C21H24N3O4-
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1c1ccccc1)c1ncc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H25N3O4/c1-21(2,3)28-20(27)24-12-11-23(14-17(24)15-7-5-4-6-8-15)18-10-9-16(13-22-18)19(25)26/h4-10,13,17H,11-12,14H2,1-3H3,(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -3.63703  SlogP: 2.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790945  Sterimol/B1: 1.969  Sterimol/B2: 3.58028  Sterimol/B3: 5.49798
  Sterimol/B4: 9.11287  Sterimol/L: 17.5844 
 
 Surface and Volume Properties
  Accessible surface: 659.637  Positive charged surface: 423.173  Negative charged surface: 236.464  Volume: 371
  Hydrophobic surface: 493.314  Hydrophilic surface: 166.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00480316
AURORAFEINCHEMIE-ZINC06732253