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ENAMINE-ZINC01408195

 MMsINC code: MMs01239907
Type: Tautomer
Formula: C19H22N6
SMILES:   n12c3c(nc1N=C(NC2c1ccc(N(CC)CC)cc1)N)cccc3
InChI:   InChI=1/C19H22N6/c1-3-24(4-2)14-11-9-13(10-12-14)17-22-18(20)23-19-21-15-7-5-6-8-16(15)25(17)19/h5-12,17H,3-4H2,1-2H3,(H3,20,21,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -4.9237  SlogP: 3.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178308  Sterimol/B1: 2.21014  Sterimol/B2: 5.48168  Sterimol/B3: 6.37559
  Sterimol/B4: 6.43948  Sterimol/L: 14.0972 
 
 Surface and Volume Properties
  Accessible surface: 581.183  Positive charged surface: 380.868  Negative charged surface: 200.315  Volume: 331.125
  Hydrophobic surface: 375.768  Hydrophilic surface: 205.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01239906
ENAMINE-ZINC01408195