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ENAMINE-ZINC06841292

 MMsINC code: MMs01702840
Type: Tautomer
Formula: C18H27BrN2O3
SMILES:   Brc1cc(CN(C(C(=O)N2CC(OC(C2)C)C)C)C)c(OC)cc1
InChI:   InChI=1/C18H27BrN2O3/c1-12-9-21(10-13(2)24-12)18(22)14(3)20(4)11-15-8-16(19)6-7-17(15)23-5/h6-8,12-14H,9-11H2,1-5H3/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.329 g/mol  logS: -3.73679  SlogP: 3.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132098  Sterimol/B1: 3.04144  Sterimol/B2: 3.16658  Sterimol/B3: 5.66908
  Sterimol/B4: 6.72022  Sterimol/L: 16.075 
 
 Surface and Volume Properties
  Accessible surface: 625.698  Positive charged surface: 414.055  Negative charged surface: 211.642  Volume: 355.25
  Hydrophobic surface: 530.931  Hydrophilic surface: 94.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01702839
ENAMINE-ZINC06841292