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ASINEX-ZINC03075074

 MMsINC code: MMs00285467
Type: Ionized
Formula: C24H36N3O+
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH+]1CCCCCC1
InChI:   InChI=1/C24H35N3O/c1-3-5-14-21-19(12-4-2)24(20-13-8-9-15-22(20)25-21)26-23(28)18-27-16-10-6-7-11-17-27/h8-9,13,15H,3-7,10-12,14,16-18H2,1-2H3,(H,25,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.572 g/mol  logS: -5.74144  SlogP: 3.92724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771722  Sterimol/B1: 2.24296  Sterimol/B2: 2.42955  Sterimol/B3: 5.66939
  Sterimol/B4: 10.9988  Sterimol/L: 16.4866 
 
 Surface and Volume Properties
  Accessible surface: 690.658  Positive charged surface: 515.462  Negative charged surface: 170.295  Volume: 413.5
  Hydrophobic surface: 602.923  Hydrophilic surface: 87.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00285466
ASINEX-ZINC03075074