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PUBCHEM-ZINC02548558

 MMsINC code: MMs02899330
Type: Neutral
Formula: C19H28N4O
SMILES:   O1CCN(CC1)CCc1nc(N(CCCC)C)c2c(n1)cccc2
InChI:   InChI=1/C19H28N4O/c1-3-4-10-22(2)19-16-7-5-6-8-17(16)20-18(21-19)9-11-23-12-14-24-15-13-23/h5-8H,3-4,9-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -3.47351  SlogP: 2.74077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817794  Sterimol/B1: 2.39154  Sterimol/B2: 2.79542  Sterimol/B3: 4.96188
  Sterimol/B4: 10.9013  Sterimol/L: 16.2365 
 
 Surface and Volume Properties
  Accessible surface: 644.973  Positive charged surface: 511.858  Negative charged surface: 129.51  Volume: 344.375
  Hydrophobic surface: 583.065  Hydrophilic surface: 61.908
 
 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


MMs02899331
PUBCHEM-ZINC02548558