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IBS-ZINC02132644

 MMsINC code: MMs01793271
Type: Neutral
Formula: C23H34N4O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN1CCN(CC1)C
InChI:   InChI=1/C23H34N4O/c1-4-6-11-20-18(9-5-2)23(19-10-7-8-12-21(19)24-20)25-22(28)17-27-15-13-26(3)14-16-27/h7-8,10,12H,4-6,9,11,13-17H2,1-3H3,(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -4.85664  SlogP: 3.71574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815125  Sterimol/B1: 2.4355  Sterimol/B2: 3.0888  Sterimol/B3: 4.58981
  Sterimol/B4: 10.7911  Sterimol/L: 17.7064 
 
 Surface and Volume Properties
  Accessible surface: 685.424  Positive charged surface: 532.707  Negative charged surface: 148.326  Volume: 403.375
  Hydrophobic surface: 608.897  Hydrophilic surface: 76.527
 
 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


MMs01793272
IBS-ZINC02132644