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COMGENEX-ZINC04874072

 MMsINC code: MMs01164586
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C(CC)(C)C)Cc1ccc(cc1)C(=O)NCCCC
InChI:   InChI=1/C25H32N2O3/c1-5-7-14-26-24(29)19-10-8-18(9-11-19)16-27-21-15-20(25(3,4)6-2)12-13-22(21)30-17-23(27)28/h8-13,15H,5-7,14,16-17H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -7.17323  SlogP: 5.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800712  Sterimol/B1: 3.85786  Sterimol/B2: 4.24196  Sterimol/B3: 4.35704
  Sterimol/B4: 9.45356  Sterimol/L: 17.5553 
 
 Surface and Volume Properties
  Accessible surface: 716.455  Positive charged surface: 481.836  Negative charged surface: 234.619  Volume: 419.25
  Hydrophobic surface: 548.499  Hydrophilic surface: 167.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.