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CHEMDIV-ZINC06781686

 MMsINC code: MMs01021942
Type: Neutral
Formula: C17H21N5
SMILES:   n1c2n(c3c(c2nnc1N1CCC(CC1)C)cccc3)CC
InChI:   InChI=1/C17H21N5/c1-3-22-14-7-5-4-6-13(14)15-16(22)18-17(20-19-15)21-10-8-12(2)9-11-21/h4-7,12H,3,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -5.17018  SlogP: 3.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386157  Sterimol/B1: 2.12965  Sterimol/B2: 2.56959  Sterimol/B3: 4.24112
  Sterimol/B4: 7.79621  Sterimol/L: 16.9263 
 
 Surface and Volume Properties
  Accessible surface: 541.02  Positive charged surface: 376.219  Negative charged surface: 159.833  Volume: 296.25
  Hydrophobic surface: 437.6  Hydrophilic surface: 103.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.