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IBS-ZINC06624472

 MMsINC code: MMs01958564
Type: Ionized
Formula: C24H35N2O2+
SMILES:   O(CCCC[NH+]1CCCCC1c1cccnc1)c1ccc(cc1OC)CCC
InChI:   InChI=1/C24H34N2O2/c1-3-9-20-12-13-23(24(18-20)27-2)28-17-7-6-16-26-15-5-4-11-22(26)21-10-8-14-25-19-21/h8,10,12-14,18-19,22H,3-7,9,11,15-17H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.556 g/mol  logS: -4.53095  SlogP: 4.10727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667928  Sterimol/B1: 3.01419  Sterimol/B2: 4.84182  Sterimol/B3: 6.47268
  Sterimol/B4: 6.64655  Sterimol/L: 20.5681 
 
 Surface and Volume Properties
  Accessible surface: 753.413  Positive charged surface: 602.675  Negative charged surface: 150.738  Volume: 417.375
  Hydrophobic surface: 692.492  Hydrophilic surface: 60.921
 
 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:


MMs01958563
IBS-ZINC06624472