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ASINEX-ZINC04601208

 MMsINC code: MMs00355256
Type: Ionized
Formula: C28H46N3O+
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH+](CCCCC)CCCCC
InChI:   InChI=1/C28H45N3O/c1-5-9-14-20-31(21-15-10-6-2)22-27(32)30-28-23(16-8-4)25(18-11-7-3)29-26-19-13-12-17-24(26)28/h12-13,17,19H,5-11,14-16,18,20-22H2,1-4H3,(H,29,30,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.696 g/mol  logS: -7.90436  SlogP: 5.73364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12335  Sterimol/B1: 2.39875  Sterimol/B2: 3.209  Sterimol/B3: 5.85596
  Sterimol/B4: 13.5411  Sterimol/L: 18.7846 
 
 Surface and Volume Properties
  Accessible surface: 861.251  Positive charged surface: 651.713  Negative charged surface: 204.972  Volume: 503.375
  Hydrophobic surface: 736.656  Hydrophilic surface: 124.595
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00355255
ASINEX-ZINC04601208