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ASINEX-ZINC03077640

 MMsINC code: MMs00285502
Type: Ionized
Formula: C22H32N3O+
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH+]1CCCC1
InChI:   InChI=1/C22H31N3O/c1-3-5-12-19-17(10-4-2)22(18-11-6-7-13-20(18)23-19)24-21(26)16-25-14-8-9-15-25/h6-7,11,13H,3-5,8-10,12,14-16H2,1-2H3,(H,23,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -5.3379  SlogP: 3.14704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102963  Sterimol/B1: 2.15079  Sterimol/B2: 2.37256  Sterimol/B3: 6.39227
  Sterimol/B4: 10.6886  Sterimol/L: 16.1523 
 
 Surface and Volume Properties
  Accessible surface: 665.487  Positive charged surface: 486.786  Negative charged surface: 173.434  Volume: 383.375
  Hydrophobic surface: 562.137  Hydrophilic surface: 103.35
 
 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:


MMs00285501
ASINEX-ZINC03077640