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COMGENEX-ZINC06707811

 MMsINC code: MMs01189722
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1C(OCC1CN(Cc1n(c2c(c1)cccc2)C)C(=O)C(OC)c1ccccc1)(C)C
InChI:   InChI=1/C25H30N2O4/c1-25(2)30-17-21(31-25)16-27(24(28)23(29-4)18-10-6-5-7-11-18)15-20-14-19-12-8-9-13-22(19)26(20)3/h5-14,21,23H,15-17H2,1-4H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.81689  SlogP: 4.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151941  Sterimol/B1: 2.87618  Sterimol/B2: 3.81784  Sterimol/B3: 5.56459
  Sterimol/B4: 8.90191  Sterimol/L: 16.2833 
 
 Surface and Volume Properties
  Accessible surface: 641.806  Positive charged surface: 428.406  Negative charged surface: 207.454  Volume: 417.625
  Hydrophobic surface: 561.483  Hydrophilic surface: 80.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.