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PUBCHEM-ZINC01551785

 MMsINC code: MMs02814259
Type: Neutral
Formula: C18H25N3O
SMILES:   Oc1c(nc(nc1C)NCCCCCCc1ccccc1)C
InChI:   InChI=1/C18H25N3O/c1-14-17(22)15(2)21-18(20-14)19-13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,22H,3-4,6,9-10,13H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -4.52757  SlogP: 4.01401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270611  Sterimol/B1: 1.969  Sterimol/B2: 3.51391  Sterimol/B3: 3.73589
  Sterimol/B4: 6.98396  Sterimol/L: 20.3741 
 
 Surface and Volume Properties
  Accessible surface: 634.491  Positive charged surface: 453.838  Negative charged surface: 180.653  Volume: 321.25
  Hydrophobic surface: 548.462  Hydrophilic surface: 86.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.