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IFLAB-ZINC02451625

 MMsINC code: MMs01988623
Type: Ionized
Formula: C20H18BrN2O3-
SMILES:   Brc1ccc(cc1)C1N(NC(=C1)c1ccccc1)C(=O)CCCC(=O)[O-]
InChI:   InChI=1/C20H19BrN2O3/c21-16-11-9-15(10-12-16)18-13-17(14-5-2-1-3-6-14)22-23(18)19(24)7-4-8-20(25)26/h1-3,5-6,9-13,18,22H,4,7-8H2,(H,25,26)/p-1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.279 g/mol  logS: -4.92271  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103183  Sterimol/B1: 2.98785  Sterimol/B2: 3.84549  Sterimol/B3: 4.1503
  Sterimol/B4: 12.2252  Sterimol/L: 15.9984 
 
 Surface and Volume Properties
  Accessible surface: 658.76  Positive charged surface: 320.917  Negative charged surface: 337.844  Volume: 358.875
  Hydrophobic surface: 514.674  Hydrophilic surface: 144.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01988622
IFLAB-ZINC02451625