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IBS-ZINC04090865

 MMsINC code: MMs01880714
Type: Neutral
Formula: C19H16BrN3O
SMILES:   Brc1cc2c(N(C)C(=O)C23NCCc2c3[nH]c3c2cccc3)cc1
InChI:   InChI=1/C19H16BrN3O/c1-23-16-7-6-11(20)10-14(16)19(18(23)24)17-13(8-9-21-19)12-4-2-3-5-15(12)22-17/h2-7,10,21-22H,8-9H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.261 g/mol  logS: -4.8553  SlogP: 3.60757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24537  Sterimol/B1: 2.2766  Sterimol/B2: 4.4604  Sterimol/B3: 5.9326
  Sterimol/B4: 8.13684  Sterimol/L: 13.642 
 
 Surface and Volume Properties
  Accessible surface: 558.653  Positive charged surface: 309.208  Negative charged surface: 243.841  Volume: 319.875
  Hydrophobic surface: 500.791  Hydrophilic surface: 57.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01880715
IBS-ZINC04090865