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NCID-ZINC01754486

 MMsINC code: MMs02363902
Type: Neutral
Formula: C21H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)C1N(C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H22BrNO/c22-17-13-11-16(12-14-17)21(24)20-19(15-7-3-1-4-8-15)23(20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-20H,2,5-6,9-10H2/t19-,20+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.317 g/mol  logS: -6.06595  SlogP: 5.4855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997467  Sterimol/B1: 2.37127  Sterimol/B2: 3.42398  Sterimol/B3: 4.38597
  Sterimol/B4: 8.2407  Sterimol/L: 16.5989 
 
 Surface and Volume Properties
  Accessible surface: 589.921  Positive charged surface: 319.463  Negative charged surface: 270.458  Volume: 346.875
  Hydrophobic surface: 551.415  Hydrophilic surface: 38.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02363903
NCID-ZINC01754486