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COMGENEX-ZINC04796806

MMsINC code: MMs01162223

Type: Neutral
Formula: C28H30N2O2
SMILES:   O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C28H30N2O2/c1-32-23-4-2-3-21(12-23)24-6-5-22(26-17-29-8-7-25(24)26)16-30-27(31)28-13-18-9-19(14-28)11-20(10-18)15-28/h2-8,12,17-20H,9-11,13-16H2,1H3,(H,30,31)/t18-,19+,20-,28-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -8.02538  SlogP: 6.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805613  Sterimol/B1: 3.05427  Sterimol/B2: 3.84934  Sterimol/B3: 5.07438
  Sterimol/B4: 6.80806  Sterimol/L: 20.4393 
 
 Surface and Volume Properties
  Accessible surface: 702.5  Positive charged surface: 509.5  Negative charged surface: 180.454  Volume: 423.125
  Hydrophobic surface: 641.842  Hydrophilic surface: 60.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.