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PUBCHEM-ZINC04639765

 MMsINC code: MMs03144455
Type: Ionized
Formula: C18H26N3O+
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH2+]C(C)(C)C
InChI:   InChI=1/C18H25N3O/c1-6-14-12(2)17(13-9-7-8-10-15(13)20-14)21-16(22)11-19-18(3,4)5/h7-10,19H,6,11H2,1-5H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -3.57532  SlogP: 2.40599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485648  Sterimol/B1: 2.45578  Sterimol/B2: 2.87901  Sterimol/B3: 4.17989
  Sterimol/B4: 9.37559  Sterimol/L: 15.4807 
 
 Surface and Volume Properties
  Accessible surface: 586.175  Positive charged surface: 398.735  Negative charged surface: 182.387  Volume: 324.25
  Hydrophobic surface: 453.932  Hydrophilic surface: 132.243
 
 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:


MMs03144454
PUBCHEM-ZINC04639765