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COMGENEX-ZINC06740526

 MMsINC code: MMs01199364
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H30N2O3/c1-29-23-13-12-17(14-24(23)30-2)20(15-25(28)27-18-8-4-3-5-9-18)21-16-26-22-11-7-6-10-19(21)22/h6-7,10-14,16,18,20,26H,3-5,8-9,15H2,1-2H3,(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.97866  SlogP: 5.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158322  Sterimol/B1: 2.52858  Sterimol/B2: 2.61195  Sterimol/B3: 7.37657
  Sterimol/B4: 9.69427  Sterimol/L: 18.3521 
 
 Surface and Volume Properties
  Accessible surface: 722.759  Positive charged surface: 540.846  Negative charged surface: 179.478  Volume: 408.875
  Hydrophobic surface: 641.879  Hydrophilic surface: 80.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.