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PUBCHEM-ZINC05499380

 MMsINC code: MMs03287776
Type: Neutral
Formula: C22H28N4
SMILES:   [nH]1c2c(CCN(CCN(CC)CC)C2c2cccnc2)c2c1cccc2
InChI:   InChI=1/C22H28N4/c1-3-25(4-2)14-15-26-13-11-19-18-9-5-6-10-20(18)24-21(19)22(26)17-8-7-12-23-16-17/h5-10,12,16,22,24H,3-4,11,13-15H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -2.94509  SlogP: 3.94767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05551  Sterimol/B1: 2.25878  Sterimol/B2: 3.11174  Sterimol/B3: 3.97469
  Sterimol/B4: 9.70307  Sterimol/L: 17.0269 
 
 Surface and Volume Properties
  Accessible surface: 636.453  Positive charged surface: 452.969  Negative charged surface: 178.111  Volume: 369.375
  Hydrophobic surface: 557.746  Hydrophilic surface: 78.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03287777
PUBCHEM-ZINC05499380