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CHEMBLOCK-ZINC00052395

 MMsINC code: MMs00489728
Type: Neutral
Formula: C22H25N4+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1C)Cc1n(c2c(cccc2)c1C#N)C
InChI:   InChI=1/C22H24N4/c1-17-7-3-5-9-20(17)26-13-11-25(12-14-26)16-22-19(15-23)18-8-4-6-10-21(18)24(22)2/h3-10H,11-14,16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -3.95076  SlogP: 2.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105746  Sterimol/B1: 2.76979  Sterimol/B2: 3.94657  Sterimol/B3: 4.41274
  Sterimol/B4: 6.23288  Sterimol/L: 17.9073 
 
 Surface and Volume Properties
  Accessible surface: 619.857  Positive charged surface: 401.063  Negative charged surface: 212.975  Volume: 364.875
  Hydrophobic surface: 532.031  Hydrophilic surface: 87.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00489729
CHEMBLOCK-ZINC00052395