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CHEMBLOCK-ZINC04745162

 MMsINC code: MMs00576214
Type: Neutral
Formula: C19H25N4+
SMILES:   [NH+]1(CCN(CC1)c1nc(cc(n1)C)C)C\C=C\c1ccccc1
InChI:   InChI=1/C19H24N4/c1-16-15-17(2)21-19(20-16)23-13-11-22(12-14-23)10-6-9-18-7-4-3-5-8-18/h3-9,15H,10-14H2,1-2H3/p+1/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -3.73973  SlogP: 1.51174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437545  Sterimol/B1: 3.46642  Sterimol/B2: 3.5977  Sterimol/B3: 3.84907
  Sterimol/B4: 6.66418  Sterimol/L: 18.8486 
 
 Surface and Volume Properties
  Accessible surface: 625.381  Positive charged surface: 459.741  Negative charged surface: 165.64  Volume: 333.625
  Hydrophobic surface: 561.142  Hydrophilic surface: 64.239
 
 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


MMs00576215
CHEMBLOCK-ZINC04745162