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ENAMINE-ZINC04864691

 MMsINC code: MMs01559217
Type: Neutral
Formula: C21H19N5+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H17N5/c22-20-24-19(26-18-9-5-4-8-17(18)23-21(26)25-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,19H,(H3,22,23,24,25)/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-81.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.418 g/mol  logS: -6.71947  SlogP: 1.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100255  Sterimol/B1: 2.6255  Sterimol/B2: 5.06511  Sterimol/B3: 5.97655
  Sterimol/B4: 6.42216  Sterimol/L: 15.5793 
 
 Surface and Volume Properties
  Accessible surface: 605.189  Positive charged surface: 388.682  Negative charged surface: 212.156  Volume: 334
  Hydrophobic surface: 443.776  Hydrophilic surface: 161.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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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Ions/Tautomers related molecules


MMs01559218
ENAMINE-ZINC04864691