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NANOSIN-ZINC02026556

 MMsINC code: MMs02201692
Type: Neutral
Formula: C22H26N4
SMILES:   n1c2c(n(CCCC)c1-c1nc3c(n1CCCC)cccc3)cccc2
InChI:   InChI=1/C22H26N4/c1-3-5-15-25-19-13-9-7-11-17(19)23-21(25)22-24-18-12-8-10-14-20(18)26(22)16-6-4-2/h7-14H,3-6,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -7.04564  SlogP: 6.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602766  Sterimol/B1: 2.31664  Sterimol/B2: 3.95007  Sterimol/B3: 5.47369
  Sterimol/B4: 9.64693  Sterimol/L: 14.9611 
 
 Surface and Volume Properties
  Accessible surface: 641.068  Positive charged surface: 427.923  Negative charged surface: 213.146  Volume: 366.375
  Hydrophobic surface: 575.888  Hydrophilic surface: 65.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02201693
NANOSIN-ZINC02026556