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IBS-ZINC06624526

 MMsINC code: MMs01958636
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(CCCC[NH+]1CCCCC1c1cccnc1)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C24H32N2O2/c1-20(27)9-10-21-11-13-23(14-12-21)28-18-5-4-17-26-16-3-2-8-24(26)22-7-6-15-25-19-22/h6-7,11-15,19,24H,2-5,8-10,16-18H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -3.23187  SlogP: 3.66777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045041  Sterimol/B1: 2.47324  Sterimol/B2: 5.58795  Sterimol/B3: 5.84002
  Sterimol/B4: 6.41412  Sterimol/L: 21.6567 
 
 Surface and Volume Properties
  Accessible surface: 747.346  Positive charged surface: 540.93  Negative charged surface: 206.416  Volume: 410.25
  Hydrophobic surface: 672.737  Hydrophilic surface: 74.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01958635
IBS-ZINC06624526