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COMGENEX-ZINC06708152

 MMsINC code: MMs01189912
Type: Neutral
Formula: C25H28N2O3
SMILES:   O1CCOC1CN(C(=O)C1CCc2c(C1)cccc2)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C25H28N2O3/c1-26-22(15-20-8-4-5-9-23(20)26)16-27(17-24-29-12-13-30-24)25(28)21-11-10-18-6-2-3-7-19(18)14-21/h2-9,15,21,24H,10-14,16-17H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -4.36164  SlogP: 4.31044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938823  Sterimol/B1: 2.46554  Sterimol/B2: 5.15867  Sterimol/B3: 5.29186
  Sterimol/B4: 6.83454  Sterimol/L: 17.6494 
 
 Surface and Volume Properties
  Accessible surface: 665.546  Positive charged surface: 460.151  Negative charged surface: 199.644  Volume: 401.75
  Hydrophobic surface: 637.158  Hydrophilic surface: 28.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.