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PEAKDALE-ZINC01738358

 MMsINC code: MMs02614396
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ncccc1)-c1cccnc1
InChI:   InChI=1/C20H19N7/c1-2-8-23-17(6-1)18-13-19(24-9-4-11-27-12-10-22-15-27)26-20(25-18)16-5-3-7-21-14-16/h1-3,5-8,10,12-15H,4,9,11H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.429 g/mol  logS: -3.39877  SlogP: 2.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197884  Sterimol/B1: 3.45871  Sterimol/B2: 3.53965  Sterimol/B3: 3.5912
  Sterimol/B4: 11.1497  Sterimol/L: 17.5603 
 
 Surface and Volume Properties
  Accessible surface: 670.463  Positive charged surface: 521.829  Negative charged surface: 143.22  Volume: 355.25
  Hydrophobic surface: 468.267  Hydrophilic surface: 202.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs02614397
PEAKDALE-ZINC01738358