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COMGENEX-ZINC06710444

 MMsINC code: MMs01190928
Type: Neutral
Formula: C28H29NO2
SMILES:   OC(=O)CC(c1ccc(cc1)C(C)(C)C)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C28H29NO2/c1-28(2,3)22-15-13-21(14-16-22)24(17-27(30)31)25-19-29(18-20-9-5-4-6-10-20)26-12-8-7-11-23(25)26/h4-16,19,24H,17-18H2,1-3H3,(H,30,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.545 g/mol  logS: -6.91152  SlogP: 6.8601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166735  Sterimol/B1: 2.30918  Sterimol/B2: 5.11908  Sterimol/B3: 6.49701
  Sterimol/B4: 8.06268  Sterimol/L: 17.7345 
 
 Surface and Volume Properties
  Accessible surface: 710.815  Positive charged surface: 428.477  Negative charged surface: 279.806  Volume: 425.75
  Hydrophobic surface: 565.356  Hydrophilic surface: 145.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01190929
COMGENEX-ZINC06710444