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ENAMINE-ZINC06653476

 MMsINC code: MMs01693727
Type: Tautomer
Formula: C20H19N7
SMILES:   [nH]1c2c(nc1-c1ccc(nc1)N1CCN(CC1)c1ncccn1)cccc2
InChI:   InChI=1/C20H19N7/c1-2-5-17-16(4-1)24-19(25-17)15-6-7-18(23-14-15)26-10-12-27(13-11-26)20-21-8-3-9-22-20/h1-9,14H,10-13H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.421 g/mol  logS: -4.84596  SlogP: 2.7415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143613  Sterimol/B1: 2.71447  Sterimol/B2: 3.1963  Sterimol/B3: 3.34611
  Sterimol/B4: 4.56701  Sterimol/L: 21.7614 
 
 Surface and Volume Properties
  Accessible surface: 636.663  Positive charged surface: 466.904  Negative charged surface: 169.759  Volume: 341
  Hydrophobic surface: 546.22  Hydrophilic surface: 90.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01693726
ENAMINE-ZINC06653476