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IBS-ZINC05164730

 MMsINC code: MMs01927053
Type: Tautomer
Formula: C18H23N5
SMILES:   [nH]1c2c(ncnc2NCCN2CCCCC2)c2cc(ccc12)C
InChI:   InChI=1/C18H23N5/c1-13-5-6-15-14(11-13)16-17(22-15)18(21-12-20-16)19-7-10-23-8-3-2-4-9-23/h5-6,11-12,22H,2-4,7-10H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.417 g/mol  logS: -3.6268  SlogP: 3.31732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018934  Sterimol/B1: 3.09182  Sterimol/B2: 3.2669  Sterimol/B3: 4.60293
  Sterimol/B4: 5.23375  Sterimol/L: 19.4791 
 
 Surface and Volume Properties
  Accessible surface: 596.904  Positive charged surface: 443.971  Negative charged surface: 147.304  Volume: 313
  Hydrophobic surface: 491.116  Hydrophilic surface: 105.788
 
 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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Parent related molecule:


MMs01927052
IBS-ZINC05164730