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FDA-ZINC02002230

 MMsINC code: MMs01725725
Type: Neutral
Formula: C18H28N4O
SMILES:   o1nc(nc1NCCN(CCCC)CCCC)-c1ccccc1
InChI:   InChI=1/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -5.7364  SlogP: 4.0507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375972  Sterimol/B1: 2.50498  Sterimol/B2: 3.04222  Sterimol/B3: 3.71925
  Sterimol/B4: 10.3912  Sterimol/L: 18.9322 
 
 Surface and Volume Properties
  Accessible surface: 659.347  Positive charged surface: 464.325  Negative charged surface: 195.022  Volume: 338.375
  Hydrophobic surface: 526.614  Hydrophilic surface: 132.733
 
 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


MMs01725726
FDA-ZINC02002230