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PUBCHEM-ZINC05551687

 MMsINC code: MMs03304859
Type: Neutral
Formula: C22H35N3O
SMILES:   O(CCCN(CCCC)CCCC)c1n(nc(c1)C)Cc1ccccc1
InChI:   InChI=1/C22H35N3O/c1-4-6-14-24(15-7-5-2)16-11-17-26-22-18-20(3)23-25(22)19-21-12-9-8-10-13-21/h8-10,12-13,18H,4-7,11,14-17,19H2,1-3H3

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Potential Energy
Epot(MMFF94)=82.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.542 g/mol  logS: -4.34592  SlogP: 5.17732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815018  Sterimol/B1: 2.41862  Sterimol/B2: 2.44794  Sterimol/B3: 6.64892
  Sterimol/B4: 9.9537  Sterimol/L: 17.7464 
 
 Surface and Volume Properties
  Accessible surface: 745.397  Positive charged surface: 526.93  Negative charged surface: 218.467  Volume: 396.875
  Hydrophobic surface: 683.066  Hydrophilic surface: 62.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03304860
PUBCHEM-ZINC05551687