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COMGENEX-ZINC05091548

MMsINC code: MMs01173726

Type: Neutral
Formula: C28H39N3O
SMILES:   O=C(Nc1ccc(cc1)C)N(CC1CCNCC1)C/C(=C\c1ccccc1)/CCCCC
InChI:   InChI=1/C28H39N3O/c1-3-4-6-11-26(20-24-9-7-5-8-10-24)22-31(21-25-16-18-29-19-17-25)28(32)30-27-14-12-23(2)13-15-27/h5,7-10,12-15,20,25,29H,3-4,6,11,16-19,21-22H2,1-2H3,(H,30,32)/b26-20+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.64 g/mol  logS: -6.54332  SlogP: 6.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692617  Sterimol/B1: 3.34094  Sterimol/B2: 4.35749  Sterimol/B3: 6.27385
  Sterimol/B4: 8.93432  Sterimol/L: 19.0178 
 
 Surface and Volume Properties
  Accessible surface: 792.504  Positive charged surface: 556.083  Negative charged surface: 236.421  Volume: 468
  Hydrophobic surface: 721.701  Hydrophilic surface: 70.803
 
 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: 0

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Ions/Tautomers related molecules


MMs01173727
COMGENEX-ZINC05091548