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COMGENEX-ZINC04875460

 MMsINC code: MMs01165134
Type: Neutral
Formula: C28H32N2O
SMILES:   O=C(N(C(c1ccccc1)c1ccccc1)C\C(=C/c1ccccc1)\C)NCCCC
InChI:   InChI=1/C28H32N2O/c1-3-4-20-29-28(31)30(22-23(2)21-24-14-8-5-9-15-24)27(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,21,27H,3-4,20,22H2,1-2H3,(H,29,31)/b23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -6.36901  SlogP: 6.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211525  Sterimol/B1: 2.32705  Sterimol/B2: 5.10754  Sterimol/B3: 5.46308
  Sterimol/B4: 8.14571  Sterimol/L: 17.2146 
 
 Surface and Volume Properties
  Accessible surface: 690.192  Positive charged surface: 444.053  Negative charged surface: 246.139  Volume: 438.875
  Hydrophobic surface: 639.003  Hydrophilic surface: 51.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.