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PUBCHEM-ZINC05847427

 MMsINC code: MMs03414554
Type: Ionized
Formula: C19H24N3+
SMILES:   [NH+](CCNc1c2c(nc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C19H23N3/c1-3-22(4-2)14-13-20-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12H,3-4,13-14H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.422 g/mol  logS: -4.14448  SlogP: 2.7246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786768  Sterimol/B1: 3.18387  Sterimol/B2: 4.1833  Sterimol/B3: 4.49088
  Sterimol/B4: 7.81059  Sterimol/L: 14.0295 
 
 Surface and Volume Properties
  Accessible surface: 576.53  Positive charged surface: 382.421  Negative charged surface: 184.589  Volume: 319
  Hydrophobic surface: 473.888  Hydrophilic surface: 102.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03414553
PUBCHEM-ZINC05847427