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COMGENEX-ZINC06736268

 MMsINC code: MMs01198210
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)N1CCC(CC1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H30N2O3/c1-17-11-13-27(14-12-17)24(28)15-20(19-8-6-10-23(29-2)25(19)30-3)21-16-26-22-9-5-4-7-18(21)22/h4-10,16-17,20,26H,11-15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.6709  SlogP: 4.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145797  Sterimol/B1: 3.92434  Sterimol/B2: 4.12404  Sterimol/B3: 5.07131
  Sterimol/B4: 9.26616  Sterimol/L: 17.5633 
 
 Surface and Volume Properties
  Accessible surface: 689.801  Positive charged surface: 513.457  Negative charged surface: 174.874  Volume: 410
  Hydrophobic surface: 603.856  Hydrophilic surface: 85.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.