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NCID-ZINC01696546

 MMsINC code: MMs02327289
Type: Neutral
Formula: C20H24N6O2
SMILES:   Oc1cc(CN(CCC#N)CCC#N)c(O)cc1CN(CCC#N)CCC#N
InChI:   InChI=1/C20H24N6O2/c21-5-1-9-25(10-2-6-22)15-17-13-20(28)18(14-19(17)27)16-26(11-3-7-23)12-4-8-24/h13-14,27-28H,1-4,9-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.452 g/mol  logS: -1.44104  SlogP: 2.88934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101863  Sterimol/B1: 2.097  Sterimol/B2: 4.9078  Sterimol/B3: 5.23959
  Sterimol/B4: 7.3705  Sterimol/L: 18.8193 
 
 Surface and Volume Properties
  Accessible surface: 664.701  Positive charged surface: 421.296  Negative charged surface: 243.405  Volume: 376.125
  Hydrophobic surface: 300.088  Hydrophilic surface: 364.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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


MMs02327290
NCID-ZINC01696546