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COMGENEX-ZINC04922333

MMsINC code: MMs01169261

Type: Neutral
Formula: C25H30N2O2
SMILES:   O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C25H30N2O2/c1-21(2)16-27(25(28)20-29-19-23-12-7-4-8-13-23)18-24-14-9-15-26(24)17-22-10-5-3-6-11-22/h3-15,21H,16-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.32436  SlogP: 5.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944205  Sterimol/B1: 3.47936  Sterimol/B2: 3.52627  Sterimol/B3: 5.97248
  Sterimol/B4: 8.35804  Sterimol/L: 19.267 
 
 Surface and Volume Properties
  Accessible surface: 720.91  Positive charged surface: 433.773  Negative charged surface: 287.137  Volume: 412
  Hydrophobic surface: 619.716  Hydrophilic surface: 101.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.