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BACHEM-ZINC02567626

 MMsINC code: MMs00484324
Type: Ionized
Formula: C24H30N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCC[N+](C)(C)C)C(=O)[O-]
InChI:   InChI=1/C24H30N2O4/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.72175  SlogP: 2.5201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303148  Sterimol/B1: 2.60473  Sterimol/B2: 4.15656  Sterimol/B3: 6.1028
  Sterimol/B4: 7.62613  Sterimol/L: 18.8118 
 
 Surface and Volume Properties
  Accessible surface: 737.299  Positive charged surface: 494.356  Negative charged surface: 233.386  Volume: 417.75
  Hydrophobic surface: 559.757  Hydrophilic surface: 177.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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:


MMs00484323
BACHEM-ZINC02567626