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IFLAB-ZINC04032857

 MMsINC code: MMs02007996
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CCNC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-31-22-13-12-20-16-21(25(29)28-23(20)17-22)14-15-27-26(30)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16-17,24H,14-15H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.80148  SlogP: 4.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626482  Sterimol/B1: 4.10512  Sterimol/B2: 4.15748  Sterimol/B3: 4.45112
  Sterimol/B4: 7.08779  Sterimol/L: 20.1679 
 
 Surface and Volume Properties
  Accessible surface: 718.051  Positive charged surface: 449.504  Negative charged surface: 268.547  Volume: 404.625
  Hydrophobic surface: 614.643  Hydrophilic surface: 103.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.