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ASINEX-ZINC04942308

 MMsINC code: MMs00406834
Type: Ionized
Formula: C23H28N5O+
SMILES:   O1CCN(CC1)c1nc(nc2c1cccc2)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H27N5O/c1-2-6-19(7-3-1)18-26-10-12-28(13-11-26)23-24-21-9-5-4-8-20(21)22(25-23)27-14-16-29-17-15-27/h1-9H,10-18H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -4.98396  SlogP: 1.6379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488935  Sterimol/B1: 3.10125  Sterimol/B2: 3.83233  Sterimol/B3: 3.91307
  Sterimol/B4: 7.90243  Sterimol/L: 17.9289 
 
 Surface and Volume Properties
  Accessible surface: 679.667  Positive charged surface: 510.777  Negative charged surface: 163.982  Volume: 396.375
  Hydrophobic surface: 597.652  Hydrophilic surface: 82.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00406833
ASINEX-ZINC04942308