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IBS-ZINC06624456

 MMsINC code: MMs01958541
Type: Ionized
Formula: C21H29N2O2+
SMILES:   O(CCCC[NH+]1CCCCC1c1cccnc1)c1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O2/c1-24-19-9-6-10-20(16-19)25-15-5-4-14-23-13-3-2-11-21(23)18-8-7-12-22-17-18/h6-10,12,16-17,21H,2-5,11,13-15H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -3.02659  SlogP: 3.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462238  Sterimol/B1: 2.75732  Sterimol/B2: 4.42697  Sterimol/B3: 5.66007
  Sterimol/B4: 6.18918  Sterimol/L: 19.1277 
 
 Surface and Volume Properties
  Accessible surface: 666.682  Positive charged surface: 516.691  Negative charged surface: 149.991  Volume: 363.375
  Hydrophobic surface: 623.909  Hydrophilic surface: 42.773
 
 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:


MMs01958540
IBS-ZINC06624456