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ENAMINE-ZINC03441560

 MMsINC code: MMs01444418
Type: Neutral
Formula: C21H28BrNO2
SMILES:   Brc1ccc(cc1)C(NCC(O)COc1ccccc1C(C)C)CC
InChI:   InChI=1/C21H28BrNO2/c1-4-20(16-9-11-17(22)12-10-16)23-13-18(24)14-25-21-8-6-5-7-19(21)15(2)3/h5-12,15,18,20,23-24H,4,13-14H2,1-3H3/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.364 g/mol  logS: -5.57784  SlogP: 5.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574309  Sterimol/B1: 2.84205  Sterimol/B2: 2.84718  Sterimol/B3: 4.8373
  Sterimol/B4: 7.87684  Sterimol/L: 18.6747 
 
 Surface and Volume Properties
  Accessible surface: 694.918  Positive charged surface: 409.412  Negative charged surface: 285.506  Volume: 381.125
  Hydrophobic surface: 585.357  Hydrophilic surface: 109.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01444419
ENAMINE-ZINC03441560