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PUBCHEM-ZINC01588890

 MMsINC code: MMs02815518
Type: Neutral
Formula: C18H27N6+
SMILES:   [N+]1(CCN(CC1)c1ccc(cc1)-c1c(nc(nc1N)N)CC)(C)C
InChI:   InChI=1/C18H27N6/c1-4-15-16(17(19)22-18(20)21-15)13-5-7-14(8-6-13)23-9-11-24(2,3)12-10-23/h5-8H,4,9-12H2,1-3H3,(H4,19,20,21,22)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.456 g/mol  logS: -3.4278  SlogP: 1.76677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670583  Sterimol/B1: 2.51384  Sterimol/B2: 2.74624  Sterimol/B3: 4.64523
  Sterimol/B4: 7.63997  Sterimol/L: 17.6614 
 
 Surface and Volume Properties
  Accessible surface: 588.51  Positive charged surface: 485.404  Negative charged surface: 102.545  Volume: 334.25
  Hydrophobic surface: 343.457  Hydrophilic surface: 245.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.