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ENAMINE-ZINC02742445

 MMsINC code: MMs01287151
Type: Neutral
Formula: C22H28N4O2
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C22H28N4O2/c1-4-25(5-2)15-16-26-20-10-8-7-9-19(20)23-22(26)24-21(27)17-11-13-18(14-12-17)28-6-3/h7-14H,4-6,15-16H2,1-3H3,(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -5.20022  SlogP: 4.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440512  Sterimol/B1: 2.1631  Sterimol/B2: 2.24776  Sterimol/B3: 5.00298
  Sterimol/B4: 11.1434  Sterimol/L: 18.3949 
 
 Surface and Volume Properties
  Accessible surface: 694.078  Positive charged surface: 463.601  Negative charged surface: 230.477  Volume: 386.75
  Hydrophobic surface: 561.369  Hydrophilic surface: 132.709
 
 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


MMs01287152
ENAMINE-ZINC02742445