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NCID-ZINC05105310

 MMsINC code: MMs02441637
Type: Neutral
Formula: C25H24BrNO3
SMILES:   Brc1cc(ccc1OC)CC1=NCCc2c1cc(OCc1ccccc1)c(OC)c2
InChI:   InChI=1/C25H24BrNO3/c1-28-23-9-8-18(12-21(23)26)13-22-20-15-25(30-16-17-6-4-3-5-7-17)24(29-2)14-19(20)10-11-27-22/h3-9,12,14-15H,10-11,13,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=140.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.375 g/mol  logS: -6.80723  SlogP: 5.89954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628609  Sterimol/B1: 2.85539  Sterimol/B2: 3.34501  Sterimol/B3: 6.08699
  Sterimol/B4: 8.4214  Sterimol/L: 19.5679 
 
 Surface and Volume Properties
  Accessible surface: 757.078  Positive charged surface: 493.815  Negative charged surface: 263.262  Volume: 417.375
  Hydrophobic surface: 732.925  Hydrophilic surface: 24.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.