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AURORAFEINCHEMIE-ZINC04062675

 MMsINC code: MMs00465048
Type: Ionized
Formula: C21H33N2O3+
SMILES:   O(C)c1ccc(cc1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCCC
InChI:   InChI=1/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/p+1/t18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -3.47764  SlogP: 1.5679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105972  Sterimol/B1: 3.62287  Sterimol/B2: 3.96845  Sterimol/B3: 4.41117
  Sterimol/B4: 9.77319  Sterimol/L: 16.6462 
 
 Surface and Volume Properties
  Accessible surface: 648.504  Positive charged surface: 513.516  Negative charged surface: 134.988  Volume: 377.25
  Hydrophobic surface: 537.659  Hydrophilic surface: 110.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00465047
AURORAFEINCHEMIE-ZINC04062675