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IBS-ZINC02232170

 MMsINC code: MMs01810705
Type: Neutral
Formula: C18H22N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1)C
InChI:   InChI=1/C18H21N5/c1-14-12-17(22-10-8-21(2)9-11-22)23-18(20-14)16(13-19-23)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -3.61197  SlogP: 1.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528955  Sterimol/B1: 2.1729  Sterimol/B2: 2.81681  Sterimol/B3: 4.09424
  Sterimol/B4: 8.5847  Sterimol/L: 16.701 
 
 Surface and Volume Properties
  Accessible surface: 571.388  Positive charged surface: 431.306  Negative charged surface: 140.082  Volume: 317.25
  Hydrophobic surface: 501.612  Hydrophilic surface: 69.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01810706
IBS-ZINC02232170