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CHEMBLOCK-ZINC04593853

 MMsINC code: MMs00560210
Type: Ionized
Formula: C18H23N5+2
SMILES:   [nH+]1c2n(cc1CN1CCN(CC1)c1[nH+]cccc1)C=CC=C2C
InChI:   InChI=1/C18H21N5/c1-15-5-4-8-23-14-16(20-18(15)23)13-21-9-11-22(12-10-21)17-6-2-3-7-19-17/h2-8,14H,9-13H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.417 g/mol  logS: -1.53197  SlogP: 1.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902048  Sterimol/B1: 2.14513  Sterimol/B2: 3.76139  Sterimol/B3: 4.77564
  Sterimol/B4: 7.02389  Sterimol/L: 18.0804 
 
 Surface and Volume Properties
  Accessible surface: 591.027  Positive charged surface: 475.24  Negative charged surface: 115.787  Volume: 319.125
  Hydrophobic surface: 474.517  Hydrophilic surface: 116.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00560207
CHEMBLOCK-ZINC04593853