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ENAMINE-ZINC03267982

 MMsINC code: MMs01340655
Type: Neutral
Formula: C22H29N5
SMILES:   n1c(cc(nc1NNC/1=CCC\C\1=C/c1ccc(N(CC)CC)cc1)C)C
InChI:   InChI=1/C22H29N5/c1-5-27(6-2)20-12-10-18(11-13-20)15-19-8-7-9-21(19)25-26-22-23-16(3)14-17(4)24-22/h9-15,25H,5-8H2,1-4H3,(H,23,24,26)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.509 g/mol  logS: -4.17763  SlogP: 4.61744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01854  Sterimol/B1: 3.09153  Sterimol/B2: 3.17381  Sterimol/B3: 4.38723
  Sterimol/B4: 6.94016  Sterimol/L: 20.033 
 
 Surface and Volume Properties
  Accessible surface: 713.079  Positive charged surface: 485.414  Negative charged surface: 227.665  Volume: 387.25
  Hydrophobic surface: 580.212  Hydrophilic surface: 132.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.