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ENAMINE-ZINC03441560

 MMsINC code: MMs01444419
Type: Ionized
Formula: C21H29BrNO2+
SMILES:   Brc1ccc(cc1)C([NH2+]CC(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/p+1/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.372 g/mol  logS: -5.55345  SlogP: 4.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603489  Sterimol/B1: 2.43324  Sterimol/B2: 2.8793  Sterimol/B3: 5.24617
  Sterimol/B4: 7.82857  Sterimol/L: 19.2571 
 
 Surface and Volume Properties
  Accessible surface: 705.772  Positive charged surface: 429.71  Negative charged surface: 276.061  Volume: 390.875
  Hydrophobic surface: 605.051  Hydrophilic surface: 100.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01444418
ENAMINE-ZINC03441560