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CHEMBLOCK-ZINC04593853

 MMsINC code: MMs00560209
Type: Ionized
Formula: C18H22N5+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1nc2n(c1)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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -1.55636  SlogP: 1.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637585  Sterimol/B1: 2.31595  Sterimol/B2: 2.70102  Sterimol/B3: 4.1728
  Sterimol/B4: 6.98614  Sterimol/L: 18.2854 
 
 Surface and Volume Properties
  Accessible surface: 579.434  Positive charged surface: 419.232  Negative charged surface: 160.202  Volume: 317.875
  Hydrophobic surface: 515.315  Hydrophilic surface: 64.119
 
 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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Parent related molecule:


MMs00560207
CHEMBLOCK-ZINC04593853