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NCID-ZINC06041355

 MMsINC code: MMs02519569
Type: Neutral
Formula: C30H28BrN3O5
SMILES:   Brc1[nH]c2c(cccc2)c1CC1(N(Cc2ccccc2)C(=O)CC1)C(=O)NC(CC(O)=O
)c1ccc(O)cc1
InChI:   InChI=1/C30H28BrN3O5/c31-28-23(22-8-4-5-9-24(22)32-28)17-30(15-14-26(36)34(30)18-19-6-2-1-3-7-19)29(39)33-25(16-27(37)38)20-10-12-21(35)13-11-20/h1-13,25,32,35H,14-18H2,(H,33,39)(H,37,38)/t25-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 590.474 g/mol  logS: -6.63475  SlogP: 5.43397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187434  Sterimol/B1: 4.81454  Sterimol/B2: 5.03645  Sterimol/B3: 5.48948
  Sterimol/B4: 7.19238  Sterimol/L: 16.4368 
 
 Surface and Volume Properties
  Accessible surface: 696.179  Positive charged surface: 383.667  Negative charged surface: 310.017  Volume: 501
  Hydrophobic surface: 541.429  Hydrophilic surface: 154.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.