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IFLAB-ZINC02451625

 MMsINC code: MMs01988622
Type: Neutral
Formula: C20H19BrN2O3
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)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=81.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.287 g/mol  logS: -4.66226  SlogP: 4.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828645  Sterimol/B1: 2.93214  Sterimol/B2: 3.88958  Sterimol/B3: 4.23124
  Sterimol/B4: 11.4645  Sterimol/L: 17.1582 
 
 Surface and Volume Properties
  Accessible surface: 656.175  Positive charged surface: 336.808  Negative charged surface: 319.367  Volume: 353.875
  Hydrophobic surface: 516.505  Hydrophilic surface: 139.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01988623
IFLAB-ZINC02451625