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IBS-ZINC02382672

 MMsINC code: MMs01848175
Type: Neutral
Formula: C22H30N4O
SMILES:   O(CC)c1ccccc1CNc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C22H30N4O/c1-4-25(5-2)15-16-26-20-13-9-8-12-19(20)24-22(26)23-17-18-11-7-10-14-21(18)27-6-3/h7-14H,4-6,15-17H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -4.79459  SlogP: 4.9217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227624  Sterimol/B1: 2.27898  Sterimol/B2: 3.51914  Sterimol/B3: 6.88258
  Sterimol/B4: 10.8577  Sterimol/L: 15.1316 
 
 Surface and Volume Properties
  Accessible surface: 666.792  Positive charged surface: 458.788  Negative charged surface: 208.004  Volume: 387
  Hydrophobic surface: 577.91  Hydrophilic surface: 88.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01848176
IBS-ZINC02382672