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PUBCHEM-ZINC06922929

 MMsINC code: MMs03903242
Type: Neutral
Formula: C19H26N6
SMILES:   n1ccc(cc1Nc1ncnc2n(CCCN(C)C)c(C)c(c12)C)C
InChI:   InChI=1/C19H26N6/c1-13-7-8-20-16(11-13)23-18-17-14(2)15(3)25(10-6-9-24(4)5)19(17)22-12-21-18/h7-8,11-12H,6,9-10H2,1-5H3,(H,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.459 g/mol  logS: -3.74085  SlogP: 3.71326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402383  Sterimol/B1: 2.71603  Sterimol/B2: 4.44956  Sterimol/B3: 4.91727
  Sterimol/B4: 5.56795  Sterimol/L: 19.3967 
 
 Surface and Volume Properties
  Accessible surface: 640.297  Positive charged surface: 506.545  Negative charged surface: 128.212  Volume: 351.375
  Hydrophobic surface: 565.252  Hydrophilic surface: 75.045
 
 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


MMs03903243
PUBCHEM-ZINC06922929