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PUBCHEM-ZINC02774216

 MMsINC code: MMs02922028
Type: Neutral
Formula: C28H26BrN3O
SMILES:   Brc1cc2c(nc(cc2C(=O)N2CCN(CC2)c2ccccc2)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C28H26BrN3O/c1-2-20-8-10-21(11-9-20)27-19-25(24-18-22(29)12-13-26(24)30-27)28(33)32-16-14-31(15-17-32)23-6-4-3-5-7-23/h3-13,18-19H,2,14-17H2,1H3

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Potential Energy
Epot(MMFF94)=189.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.44 g/mol  logS: -8.35886  SlogP: 6.18907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888982  Sterimol/B1: 3.14549  Sterimol/B2: 3.95624  Sterimol/B3: 4.52732
  Sterimol/B4: 11.3062  Sterimol/L: 19.2261 
 
 Surface and Volume Properties
  Accessible surface: 762.676  Positive charged surface: 415.106  Negative charged surface: 337.884  Volume: 453.5
  Hydrophobic surface: 683.162  Hydrophilic surface: 79.514
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.