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CHEMBRIDGE-ZINC01176457

 MMsINC code: MMs00680625
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)NCC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H21N3O3/c1-31-21-14-12-19(13-15-21)24-22(17-28(27-24)20-10-6-3-7-11-20)25(30)26-16-23(29)18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.22973  SlogP: 4.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134307  Sterimol/B1: 2.54483  Sterimol/B2: 2.55184  Sterimol/B3: 3.39553
  Sterimol/B4: 14.4947  Sterimol/L: 18.713 
 
 Surface and Volume Properties
  Accessible surface: 720.216  Positive charged surface: 409.015  Negative charged surface: 311.201  Volume: 397.5
  Hydrophobic surface: 616.859  Hydrophilic surface: 103.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.