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CHEMSTAR-ZINC04016228

 MMsINC code: MMs01087346
Type: Ionized
Formula: C23H22Br2NO+
SMILES:   Brc1ccc(cc1)C1[NH2+]C(CC(O)C1c1ccccc1)c1ccc(Br)cc1
InChI:   InChI=1/C23H21Br2NO/c24-18-10-6-15(7-11-18)20-14-21(27)22(16-4-2-1-3-5-16)23(26-20)17-8-12-19(25)13-9-17/h1-13,20-23,26-27H,14H2/p+1/t20-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.243 g/mol  logS: -6.90167  SlogP: 5.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156182  Sterimol/B1: 2.69044  Sterimol/B2: 3.77157  Sterimol/B3: 3.86207
  Sterimol/B4: 9.68742  Sterimol/L: 17.7536 
 
 Surface and Volume Properties
  Accessible surface: 679.436  Positive charged surface: 316.733  Negative charged surface: 362.703  Volume: 403.5
  Hydrophobic surface: 633.913  Hydrophilic surface: 45.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs01087345
CHEMSTAR-ZINC04016228