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IBS-ZINC05245922

 MMsINC code: MMs01933958
Type: Neutral
Formula: C17H26BrN3O4
SMILES:   Brc1cc(cc(OC)c1OCC(=O)N)CNCCCN1CCOCC1
InChI:   InChI=1/C17H26BrN3O4/c1-23-15-10-13(9-14(18)17(15)25-12-16(19)22)11-20-3-2-4-21-5-7-24-8-6-21/h9-10,20H,2-8,11-12H2,1H3,(H2,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.316 g/mol  logS: -2.98623  SlogP: 1.4001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452652  Sterimol/B1: 2.18176  Sterimol/B2: 3.0108  Sterimol/B3: 4.90216
  Sterimol/B4: 8.49474  Sterimol/L: 21.3928 
 
 Surface and Volume Properties
  Accessible surface: 683.557  Positive charged surface: 511.436  Negative charged surface: 172.121  Volume: 363.625
  Hydrophobic surface: 527.316  Hydrophilic surface: 156.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01933959
IBS-ZINC05245922