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CHEMDIV-ZINC00725085

 MMsINC code: MMs00858215
Type: Neutral
Formula: C25H19BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1cc2OCOc2cc1
InChI:   InChI=1/C25H19BrN2O3/c26-17-5-3-4-16(12-17)25(29)28-11-10-19-18-6-1-2-7-20(18)27-23(19)24(28)15-8-9-21-22(13-15)31-14-30-21/h1-9,12-13,24,27H,10-11,14H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.342 g/mol  logS: -6.633  SlogP: 5.54247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27316  Sterimol/B1: 3.99619  Sterimol/B2: 5.15874  Sterimol/B3: 7.00438
  Sterimol/B4: 8.12675  Sterimol/L: 14.9141 
 
 Surface and Volume Properties
  Accessible surface: 659.239  Positive charged surface: 345.7  Negative charged surface: 308.79  Volume: 397
  Hydrophobic surface: 557.983  Hydrophilic surface: 101.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.