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PUBCHEM-ZINC05139278

 MMsINC code: MMs03211267
Type: Ionized
Formula: C20H29N4+
SMILES:   [NH+](CCCNc1ncc(c2n(c3c(c12)cccc3)C)C)(CC)CC
InChI:   InChI=1/C20H28N4/c1-5-24(6-2)13-9-12-21-20-18-16-10-7-8-11-17(16)23(4)19(18)15(3)14-22-20/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.48 g/mol  logS: -3.15521  SlogP: 3.12082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447687  Sterimol/B1: 2.43985  Sterimol/B2: 4.39566  Sterimol/B3: 5.13242
  Sterimol/B4: 7.4096  Sterimol/L: 16.6466 
 
 Surface and Volume Properties
  Accessible surface: 636.462  Positive charged surface: 466.624  Negative charged surface: 159.201  Volume: 357
  Hydrophobic surface: 552.791  Hydrophilic surface: 83.671
 
 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:


MMs03211266
PUBCHEM-ZINC05139278