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PUBCHEM-ZINC05139269

 MMsINC code: MMs03211252
Type: Neutral
Formula: C20H29N5
SMILES:   n1cc(c2n(c3c(c2c1N(CCCN(CC)CC)C)cncc3)C)C
InChI:   InChI=1/C20H29N5/c1-6-25(7-2)12-8-11-23(4)20-18-16-14-21-10-9-17(16)24(5)19(18)15(3)13-22-20/h9-10,13-14H,6-8,11-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.487 g/mol  logS: -2.05241  SlogP: 3.95722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601662  Sterimol/B1: 3.1111  Sterimol/B2: 3.36578  Sterimol/B3: 4.91303
  Sterimol/B4: 8.49371  Sterimol/L: 16.1044 
 
 Surface and Volume Properties
  Accessible surface: 633.673  Positive charged surface: 504.242  Negative charged surface: 121.919  Volume: 362.5
  Hydrophobic surface: 564.026  Hydrophilic surface: 69.647
 
 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


MMs03211253
PUBCHEM-ZINC05139269