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PUBCHEM-ZINC05973633

 MMsINC code: MMs03469240
Type: Neutral
Formula: C22H28N4O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(cccc3)c(NCCCC)c2ccc1
InChI:   InChI=1/C22H28N4O/c1-4-5-13-23-20-16-9-6-7-12-19(16)25-21-17(20)10-8-11-18(21)22(27)24-14-15-26(2)3/h6-12H,4-5,13-15H2,1-3H3,(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -4.70478  SlogP: 3.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320648  Sterimol/B1: 2.3796  Sterimol/B2: 2.75007  Sterimol/B3: 4.0921
  Sterimol/B4: 9.61078  Sterimol/L: 20.607 
 
 Surface and Volume Properties
  Accessible surface: 682.132  Positive charged surface: 504.741  Negative charged surface: 168.435  Volume: 377.625
  Hydrophobic surface: 583.429  Hydrophilic surface: 98.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03469241
PUBCHEM-ZINC05973633