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CHEMBLOCK-ZINC00034183

 MMsINC code: MMs00486530
Type: Neutral
Formula: C21H25N4+
SMILES:   [NH+]1(CCN(CC1)c1ccc(Nc2c3c(ncc2)cccc3)cc1)CC
InChI:   InChI=1/C21H24N4/c1-2-24-13-15-25(16-14-24)18-9-7-17(8-10-18)23-21-11-12-22-20-6-4-3-5-19(20)21/h3-12H,2,13-16H2,1H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -3.8707  SlogP: 2.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257621  Sterimol/B1: 3.04288  Sterimol/B2: 3.49787  Sterimol/B3: 3.89381
  Sterimol/B4: 5.59384  Sterimol/L: 20.6653 
 
 Surface and Volume Properties
  Accessible surface: 626.965  Positive charged surface: 451.115  Negative charged surface: 170.171  Volume: 350.875
  Hydrophobic surface: 537.887  Hydrophilic surface: 89.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00486531
CHEMBLOCK-ZINC00034183