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CHEMBRIDGE-ZINC04829055

 MMsINC code: MMs00794651
Type: Tautomer
Formula: C19H27N5
SMILES:   n1c(NC2CCCCC2)c2c(nc1N1CCN(CC1)C)cccc2
InChI:   InChI=1/C19H27N5/c1-23-11-13-24(14-12-23)19-21-17-10-6-5-9-16(17)18(22-19)20-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.46 g/mol  logS: -4.28916  SlogP: 3.1262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071505  Sterimol/B1: 3.07104  Sterimol/B2: 3.14825  Sterimol/B3: 4.05696
  Sterimol/B4: 10.2939  Sterimol/L: 14.7639 
 
 Surface and Volume Properties
  Accessible surface: 602.018  Positive charged surface: 483.096  Negative charged surface: 113.224  Volume: 335.75
  Hydrophobic surface: 554.725  Hydrophilic surface: 47.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00794650
CHEMBRIDGE-ZINC04829055