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IBS-ZINC00135724

 MMsINC code: MMs01730552
Type: Neutral
Formula: C20H28N5+
SMILES:   [nH+]1ccccc1N1CCN(\N=C\c2ccc(N(CC)CC)cc2)CC1
InChI:   InChI=1/C20H27N5/c1-3-23(4-2)19-10-8-18(9-11-19)17-22-25-15-13-24(14-16-25)20-7-5-6-12-21-20/h5-12,17H,3-4,13-16H2,1-2H3/p+1/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -2.73978  SlogP: 2.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385332  Sterimol/B1: 2.47381  Sterimol/B2: 2.48989  Sterimol/B3: 4.76326
  Sterimol/B4: 6.59137  Sterimol/L: 20.7351 
 
 Surface and Volume Properties
  Accessible surface: 663.296  Positive charged surface: 516.203  Negative charged surface: 147.093  Volume: 364.875
  Hydrophobic surface: 539.005  Hydrophilic surface: 124.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01730553
IBS-ZINC00135724