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ENAMINE-ZINC03552991

 MMsINC code: MMs01504693
Type: Neutral
Formula: C18H19BrClN3O
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1N1CCN(CC1)C
InChI:   InChI=1/C18H19BrClN3O/c1-22-8-10-23(11-9-22)17-7-6-15(20)12-16(17)21-18(24)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.727 g/mol  logS: -5.15369  SlogP: 4.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855976  Sterimol/B1: 2.57847  Sterimol/B2: 3.4854  Sterimol/B3: 3.82082
  Sterimol/B4: 11.1799  Sterimol/L: 14.6872 
 
 Surface and Volume Properties
  Accessible surface: 611.079  Positive charged surface: 333.777  Negative charged surface: 277.301  Volume: 345
  Hydrophobic surface: 567.652  Hydrophilic surface: 43.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01504694
ENAMINE-ZINC03552991