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IFLAB-ZINC04032836

 MMsINC code: MMs02007975
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C1Nc2cc(ccc2C=C1CCNC(=O)CC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C27H26N2O2/c1-19-12-13-22-17-23(27(31)29-25(22)16-19)14-15-28-26(30)18-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16-17,24H,14-15,18H2,1H3,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.10694  SlogP: 5.05902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530167  Sterimol/B1: 3.43033  Sterimol/B2: 4.52468  Sterimol/B3: 5.48217
  Sterimol/B4: 5.74317  Sterimol/L: 21.9007 
 
 Surface and Volume Properties
  Accessible surface: 736.695  Positive charged surface: 445.417  Negative charged surface: 291.278  Volume: 416.125
  Hydrophobic surface: 639.283  Hydrophilic surface: 97.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.