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CHEMBRIDGE-ZINC02196558

 MMsINC code: MMs00704101
Type: Ionized
Formula: C19H25N6O2+
SMILES:   O1CC[NH+](CC1)CCCNc1ncnc2n(ncc12)-c1ccc(OC)cc1
InChI:   InChI=1/C19H24N6O2/c1-26-16-5-3-15(4-6-16)25-19-17(13-23-25)18(21-14-22-19)20-7-2-8-24-9-11-27-12-10-24/h3-6,13-14H,2,7-12H2,1H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -3.57768  SlogP: 0.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120072  Sterimol/B1: 3.19132  Sterimol/B2: 3.27625  Sterimol/B3: 4.27689
  Sterimol/B4: 4.84494  Sterimol/L: 23.2414 
 
 Surface and Volume Properties
  Accessible surface: 669.542  Positive charged surface: 541.691  Negative charged surface: 122.281  Volume: 361.625
  Hydrophobic surface: 540.53  Hydrophilic surface: 129.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00704100
CHEMBRIDGE-ZINC02196558