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PUBCHEM-ZINC05285374

 MMsINC code: MMs03233092
Type: Neutral
Formula: C22H28N4O
SMILES:   O(CC)c1ccc(cc1)\C=N\c1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C22H28N4O/c1-4-25(5-2)15-16-26-21-10-8-7-9-20(21)24-22(26)23-17-18-11-13-19(14-12-18)27-6-3/h7-14,17H,4-6,15-16H2,1-3H3/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -5.15497  SlogP: 4.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442644  Sterimol/B1: 2.16361  Sterimol/B2: 2.24815  Sterimol/B3: 5.00167
  Sterimol/B4: 11.1445  Sterimol/L: 18.3466 
 
 Surface and Volume Properties
  Accessible surface: 691.447  Positive charged surface: 478.332  Negative charged surface: 213.115  Volume: 381.5
  Hydrophobic surface: 573.69  Hydrophilic surface: 117.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03233093
PUBCHEM-ZINC05285374