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CHEMBRIDGE-ZINC01225450

 MMsINC code: MMs00690447
Type: Neutral
Formula: C16H19BrN2O2
SMILES:   Brc1cc(N2C(=O)C(N3CCC(CC3)C)CC2=O)ccc1
InChI:   InChI=1/C16H19BrN2O2/c1-11-5-7-18(8-6-11)14-10-15(20)19(16(14)21)13-4-2-3-12(17)9-13/h2-4,9,11,14H,5-8,10H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.244 g/mol  logS: -4.1567  SlogP: 2.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140502  Sterimol/B1: 3.41041  Sterimol/B2: 4.06318  Sterimol/B3: 4.31512
  Sterimol/B4: 6.33631  Sterimol/L: 14.4381 
 
 Surface and Volume Properties
  Accessible surface: 538.453  Positive charged surface: 296.988  Negative charged surface: 241.464  Volume: 300.125
  Hydrophobic surface: 452.869  Hydrophilic surface: 85.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00690448
CHEMBRIDGE-ZINC01225450