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PUBCHEM-ZINC00739551

 MMsINC code: MMs02734948
Type: Neutral
Formula: C25H28BrN3O2
SMILES:   Brc1cc(ccc1)C(=O)N(C(C)C)CC(=O)N(Cc1ccccc1)Cc1n(ccc1)C
InChI:   InChI=1/C25H28BrN3O2/c1-19(2)29(25(31)21-11-7-12-22(26)15-21)18-24(30)28(16-20-9-5-4-6-10-20)17-23-13-8-14-27(23)3/h4-15,19H,16-18H2,1-3H3

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Potential Energy
Epot(MMFF94)=295.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.422 g/mol  logS: -5.26236  SlogP: 5.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950093  Sterimol/B1: 3.34185  Sterimol/B2: 4.15597  Sterimol/B3: 5.15125
  Sterimol/B4: 9.54749  Sterimol/L: 15.576 
 
 Surface and Volume Properties
  Accessible surface: 698.026  Positive charged surface: 368.857  Negative charged surface: 329.169  Volume: 435.875
  Hydrophobic surface: 591.544  Hydrophilic surface: 106.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.