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PUBCHEM-ZINC00750594

 MMsINC code: MMs02737369
Type: Neutral
Formula: C25H30BrN3O3
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCC(CC2)C)cc1
InChI:   InChI=1/C25H30BrN3O3/c1-17-9-11-29(12-10-17)23-8-7-20(28-24(30)18-4-2-5-19(26)14-18)15-22(23)25(31)27-16-21-6-3-13-32-21/h2,4-5,7-8,14-15,17,21H,3,6,9-13,16H2,1H3,(H,27,31)(H,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.437 g/mol  logS: -6.48319  SlogP: 4.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522363  Sterimol/B1: 2.37429  Sterimol/B2: 3.58081  Sterimol/B3: 3.6516
  Sterimol/B4: 12.7619  Sterimol/L: 18.9327 
 
 Surface and Volume Properties
  Accessible surface: 784.879  Positive charged surface: 503.216  Negative charged surface: 281.663  Volume: 450
  Hydrophobic surface: 683.668  Hydrophilic surface: 101.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.