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CHEMBRIDGE-ZINC02177953

 MMsINC code: MMs00703478
Type: Neutral
Formula: C18H29BrN2O3
SMILES:   Brc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CNCCCC
InChI:   InChI=1/C18H29BrN2O3/c1-6-7-8-20-11-13-9-14(19)17(15(10-13)23-5)24-12-16(22)21-18(2,3)4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.345 g/mol  logS: -4.51493  SlogP: 3.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343448  Sterimol/B1: 2.13982  Sterimol/B2: 4.78892  Sterimol/B3: 4.91577
  Sterimol/B4: 6.01326  Sterimol/L: 21.8526 
 
 Surface and Volume Properties
  Accessible surface: 699.849  Positive charged surface: 488.207  Negative charged surface: 211.642  Volume: 372.5
  Hydrophobic surface: 561.292  Hydrophilic surface: 138.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00703479
CHEMBRIDGE-ZINC02177953