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PUBCHEM-ZINC05680035

 MMsINC code: MMs03345482
Type: Neutral
Formula: C19H23N5
SMILES:   n1c(nc2c(cccc2)c1NCCc1ccncc1)CCN(C)C
InChI:   InChI=1/C19H23N5/c1-24(2)14-10-18-22-17-6-4-3-5-16(17)19(23-18)21-13-9-15-7-11-20-12-8-15/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -2.57811  SlogP: 2.78344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839083  Sterimol/B1: 2.56942  Sterimol/B2: 2.64811  Sterimol/B3: 4.59009
  Sterimol/B4: 11.4187  Sterimol/L: 14.202 
 
 Surface and Volume Properties
  Accessible surface: 630.376  Positive charged surface: 481.371  Negative charged surface: 143.436  Volume: 332.25
  Hydrophobic surface: 567.743  Hydrophilic surface: 62.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03345483
PUBCHEM-ZINC05680035