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PUBCHEM-ZINC05853052

 MMsINC code: MMs03417960
Type: Neutral
Formula: C18H24N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(cnc3NCCCNCC)C
InChI:   InChI=1/C18H24N4O/c1-4-19-8-5-9-20-18-16-14-10-13(23-3)6-7-15(14)22-17(16)12(2)11-21-18/h6-7,10-11,19,22H,4-5,8-9H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -2.87781  SlogP: 3.44462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140222  Sterimol/B1: 2.41625  Sterimol/B2: 2.44287  Sterimol/B3: 6.41316
  Sterimol/B4: 7.74133  Sterimol/L: 17.3407 
 
 Surface and Volume Properties
  Accessible surface: 621.292  Positive charged surface: 466.985  Negative charged surface: 142.371  Volume: 320.75
  Hydrophobic surface: 529.227  Hydrophilic surface: 92.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03417961
PUBCHEM-ZINC05853052