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CHEMSTAR-ZINC00104420

 MMsINC code: MMs01072924
Type: Ionized
Formula: C17H24N3O+
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH2+]C(C)C
InChI:   InChI=1/C17H23N3O/c1-5-14-12(4)17(20-16(21)10-18-11(2)3)13-8-6-7-9-15(13)19-14/h6-9,11,18H,5,10H2,1-4H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -3.24811  SlogP: 2.01589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475646  Sterimol/B1: 2.47977  Sterimol/B2: 2.5034  Sterimol/B3: 4.25179
  Sterimol/B4: 9.43225  Sterimol/L: 15.5142 
 
 Surface and Volume Properties
  Accessible surface: 569.849  Positive charged surface: 389.652  Negative charged surface: 174.976  Volume: 305.875
  Hydrophobic surface: 447.774  Hydrophilic surface: 122.075
 
 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:


MMs01072923
CHEMSTAR-ZINC00104420