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PUBCHEM-ZINC06884862

 MMsINC code: MMs03889201
Type: Neutral
Formula: C18H18BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)CCCNC(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C18H18BrN3O3/c19-15-8-9-16(23)14(11-15)12-21-22-17(24)7-4-10-20-18(25)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,23H,4,7,10H2,(H,20,25)(H,22,24)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -4.52285  SlogP: 2.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00378422  Sterimol/B1: 2.3687  Sterimol/B2: 2.42343  Sterimol/B3: 3.10411
  Sterimol/B4: 5.5008  Sterimol/L: 23.2344 
 
 Surface and Volume Properties
  Accessible surface: 670.692  Positive charged surface: 365.922  Negative charged surface: 304.77  Volume: 343.25
  Hydrophobic surface: 514.449  Hydrophilic surface: 156.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.