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PEAKDALE-ZINC01738706

 MMsINC code: MMs02614487
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ccncc1)-c1ccncc1
InChI:   InChI=1/C20H19N7/c1(12-27-13-11-23-15-27)6-24-19-14-18(16-2-7-21-8-3-16)25-20(26-19)17-4-9-22-10-5-17/h2-5,7-11,13-15H,1,6,12H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.429 g/mol  logS: -3.42997  SlogP: 2.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284908  Sterimol/B1: 2.70883  Sterimol/B2: 3.55746  Sterimol/B3: 4.18994
  Sterimol/B4: 10.8263  Sterimol/L: 18.0658 
 
 Surface and Volume Properties
  Accessible surface: 669.322  Positive charged surface: 541.124  Negative charged surface: 118.193  Volume: 353.25
  Hydrophobic surface: 468.671  Hydrophilic surface: 200.651
 
 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


MMs02614488
PEAKDALE-ZINC01738706