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AURORAFEINCHEMIE-ZINC04063277

 MMsINC code: MMs00465089
Type: Ionized
Formula: C22H34N3O4+
SMILES:   O(C(=O)C(NC(=O)C1CCN(CC1)C(=O)C([NH3+])CC(C)C)Cc1ccccc1)C
InChI:   InChI=1/C22H33N3O4/c1-15(2)13-18(23)21(27)25-11-9-17(10-12-25)20(26)24-19(22(28)29-3)14-16-7-5-4-6-8-16/h4-8,15,17-19H,9-14,23H2,1-3H3,(H,24,26)/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -3.60248  SlogP: 0.78207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919983  Sterimol/B1: 3.83411  Sterimol/B2: 4.02983  Sterimol/B3: 4.22395
  Sterimol/B4: 8.28639  Sterimol/L: 17.2367 
 
 Surface and Volume Properties
  Accessible surface: 719.242  Positive charged surface: 526.829  Negative charged surface: 192.413  Volume: 416
  Hydrophobic surface: 545.902  Hydrophilic surface: 173.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00465088
AURORAFEINCHEMIE-ZINC04063277