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CHEMDIV-ZINC07007405

MMsINC code: MMs01072022

Type: Neutral
Formula: C18H26N4O
SMILES:   O=C(NCCN1CCN(CC1)C)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C18H26N4O/c1-13-14(2)20-17-5-4-15(12-16(13)17)18(23)19-6-7-22-10-8-21(3)9-11-22/h4-5,12,20H,6-11H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -2.23939  SlogP: 1.76194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158875  Sterimol/B1: 2.00371  Sterimol/B2: 2.79489  Sterimol/B3: 3.50286
  Sterimol/B4: 6.72291  Sterimol/L: 20.4908 
 
 Surface and Volume Properties
  Accessible surface: 611.948  Positive charged surface: 462.779  Negative charged surface: 143.363  Volume: 326.375
  Hydrophobic surface: 534.014  Hydrophilic surface: 77.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01072023
CHEMDIV-ZINC07007405