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ASINEX-ZINC01773074

 MMsINC code: MMs00256768
Type: Ionized
Formula: C21H25N4O+
SMILES:   O1CC[NH+](CC1)CCCNc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-2-7-17(8-3-1)20-23-19-10-5-4-9-18(19)21(24-20)22-11-6-12-25-13-15-26-16-14-25/h1-5,7-10H,6,11-16H2,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.29455  SlogP: 2.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214649  Sterimol/B1: 2.4963  Sterimol/B2: 3.20911  Sterimol/B3: 3.21747
  Sterimol/B4: 11.4565  Sterimol/L: 17.494 
 
 Surface and Volume Properties
  Accessible surface: 656.469  Positive charged surface: 458.014  Negative charged surface: 187.383  Volume: 359.25
  Hydrophobic surface: 573.791  Hydrophilic surface: 82.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00256767
ASINEX-ZINC01773074