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CHEMBRIDGE-ZINC02877767

 MMsINC code: MMs00732500
Type: Ionized
Formula: C18H26N5O+
SMILES:   O1CCN(CC1)c1nc(nc2c1cccc2)N1CC[NH+](CC1)CC
InChI:   InChI=1/C18H25N5O/c1-2-21-7-9-23(10-8-21)18-19-16-6-4-3-5-15(16)17(20-18)22-11-13-24-14-12-22/h3-6H,2,7-14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -3.54327  SlogP: 0.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552642  Sterimol/B1: 3.21255  Sterimol/B2: 3.57966  Sterimol/B3: 4.04257
  Sterimol/B4: 7.84432  Sterimol/L: 15.8236 
 
 Surface and Volume Properties
  Accessible surface: 588.213  Positive charged surface: 481.226  Negative charged surface: 103.836  Volume: 334.625
  Hydrophobic surface: 480.334  Hydrophilic surface: 107.879
 
 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:


MMs00732499
CHEMBRIDGE-ZINC02877767