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NANOSIN-ZINC04256371

 MMsINC code: MMs02204629
Type: Neutral
Formula: C25H24BrN3O4
SMILES:   Brc1cc(C(NCC(OC)=O)c2ccccc2)c(NC(=O)CNC(=O)c2ccccc2)cc1
InChI:   InChI=1/C25H24BrN3O4/c1-33-23(31)16-27-24(17-8-4-2-5-9-17)20-14-19(26)12-13-21(20)29-22(30)15-28-25(32)18-10-6-3-7-11-18/h2-14,24,27H,15-16H2,1H3,(H,28,32)(H,29,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.388 g/mol  logS: -6.5344  SlogP: 3.7651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101964  Sterimol/B1: 2.15991  Sterimol/B2: 2.51349  Sterimol/B3: 8.06464
  Sterimol/B4: 9.25236  Sterimol/L: 21.4004 
 
 Surface and Volume Properties
  Accessible surface: 778.264  Positive charged surface: 429.109  Negative charged surface: 349.155  Volume: 445
  Hydrophobic surface: 651.454  Hydrophilic surface: 126.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.