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IFLAB-ZINC04194906

 MMsINC code: MMs02028051
Type: Ionized
Formula: C24H34NO3+
SMILES:   O(CC(O)C[NH+]1C(CC(O)CC1(C)C)(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-23(2)14-20(26)15-24(3,4)25(23)16-21(27)17-28-22-12-10-19(11-13-22)18-8-6-5-7-9-18/h5-13,20-21,26-27H,14-17H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -5.19128  SlogP: 2.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645513  Sterimol/B1: 2.31316  Sterimol/B2: 3.61568  Sterimol/B3: 5.73956
  Sterimol/B4: 5.8706  Sterimol/L: 20.8068 
 
 Surface and Volume Properties
  Accessible surface: 681.675  Positive charged surface: 453.582  Negative charged surface: 223.781  Volume: 408.625
  Hydrophobic surface: 552.212  Hydrophilic surface: 129.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs02028050
IFLAB-ZINC04194906