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ENAMINE-ZINC06841292

 MMsINC code: MMs01702839
Type: Neutral
Formula: C18H28BrN2O3+
SMILES:   Brc1cc(C[NH+](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/p+1/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.337 g/mol  logS: -3.7124  SlogP: 1.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125059  Sterimol/B1: 2.30971  Sterimol/B2: 4.10008  Sterimol/B3: 4.34849
  Sterimol/B4: 7.52556  Sterimol/L: 16.7534 
 
 Surface and Volume Properties
  Accessible surface: 627.358  Positive charged surface: 421.584  Negative charged surface: 205.775  Volume: 366
  Hydrophobic surface: 529.164  Hydrophilic surface: 98.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01702840
ENAMINE-ZINC06841292