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CHEMBRIDGE-ZINC00990762

 MMsINC code: MMs00650208
Type: Neutral
Formula: C26H26N2O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C26H26N2O3/c29-20(27-15-8-2-1-3-9-15)14-28-25(30)23-21-16-10-4-5-11-17(16)22(24(23)26(28)31)19-13-7-6-12-18(19)21/h4-7,10-13,15,21-24H,1-3,8-9,14H2,(H,27,29)/t21-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.0026  SlogP: 3.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846079  Sterimol/B1: 2.95883  Sterimol/B2: 3.82174  Sterimol/B3: 4.53376
  Sterimol/B4: 7.67931  Sterimol/L: 18.5333 
 
 Surface and Volume Properties
  Accessible surface: 685.262  Positive charged surface: 437.445  Negative charged surface: 247.816  Volume: 396
  Hydrophobic surface: 573.981  Hydrophilic surface: 111.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.