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CHEMDIV-ZINC06781618

 MMsINC code: MMs01021893
Type: Tautomer
Formula: C18H24N6
SMILES:   n1c2n(c3c(c2nnc1NCCCN1CCCCC1)cccc3)C
InChI:   InChI=1/C18H24N6/c1-23-15-9-4-3-8-14(15)16-17(23)20-18(22-21-16)19-10-7-13-24-11-5-2-6-12-24/h3-4,8-9H,2,5-7,10-13H2,1H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.432 g/mol  logS: -4.29646  SlogP: 3.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166259  Sterimol/B1: 1.97259  Sterimol/B2: 2.8323  Sterimol/B3: 3.54606
  Sterimol/B4: 7.18385  Sterimol/L: 20.5378 
 
 Surface and Volume Properties
  Accessible surface: 618.585  Positive charged surface: 464.992  Negative charged surface: 148.033  Volume: 326
  Hydrophobic surface: 528.831  Hydrophilic surface: 89.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01021892
CHEMDIV-ZINC06781618