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PUBCHEM-ZINC05139278

 MMsINC code: MMs03211266
Type: Neutral
Formula: C20H28N4
SMILES:   n1cc(c2n(c3c(c2c1NCCCN(CC)CC)cccc3)C)C
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.472 g/mol  logS: -3.1796  SlogP: 4.53792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408977  Sterimol/B1: 2.43065  Sterimol/B2: 4.3863  Sterimol/B3: 5.05267
  Sterimol/B4: 7.23591  Sterimol/L: 16.6718 
 
 Surface and Volume Properties
  Accessible surface: 624.837  Positive charged surface: 458.271  Negative charged surface: 156.962  Volume: 347.25
  Hydrophobic surface: 559.19  Hydrophilic surface: 65.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03211267
PUBCHEM-ZINC05139278