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PUBCHEM-ZINC02548538

 MMsINC code: MMs02899312
Type: Neutral
Formula: C17H24N4O2
SMILES:   O1CCN(CC1)CCc1nc(NCCOC)c2c(n1)cccc2
InChI:   InChI=1/C17H24N4O2/c1-22-11-7-18-17-14-4-2-3-5-15(14)19-16(20-17)6-8-21-9-12-23-13-10-21/h2-5H,6-13H2,1H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.441  SlogP: 1.56277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477736  Sterimol/B1: 2.56828  Sterimol/B2: 2.66822  Sterimol/B3: 3.97428
  Sterimol/B4: 10.0047  Sterimol/L: 16.7892 
 
 Surface and Volume Properties
  Accessible surface: 619.641  Positive charged surface: 502.349  Negative charged surface: 111.909  Volume: 315.875
  Hydrophobic surface: 551.236  Hydrophilic surface: 68.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02899313
PUBCHEM-ZINC02548538