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AURORAFEINCHEMIE-ZINC04062220

MMsINC code: MMs00465020

Type: Ionized
Formula: C23H31N2O4+
SMILES:   o1cccc1CNC(=O)C[NH+]1CCC2(O)C(CCCC2)C1c1ccccc1OC
InChI:   InChI=1/C23H30N2O4/c1-28-20-10-3-2-8-18(20)22-19-9-4-5-11-23(19,27)12-13-25(22)16-21(26)24-15-17-7-6-14-29-17/h2-3,6-8,10,14,19,22,27H,4-5,9,11-13,15-16H2,1H3,(H,24,26)/p+1/t19-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -4.46813  SlogP: 2.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16781  Sterimol/B1: 2.28442  Sterimol/B2: 4.64988  Sterimol/B3: 7.13743
  Sterimol/B4: 7.21824  Sterimol/L: 17.1925 
 
 Surface and Volume Properties
  Accessible surface: 663.535  Positive charged surface: 464.746  Negative charged surface: 198.789  Volume: 400.875
  Hydrophobic surface: 581.397  Hydrophilic surface: 82.138
 
 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:


MMs00465019
AURORAFEINCHEMIE-ZINC04062220