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COMGENEX-ZINC04891023

 MMsINC code: MMs01166317
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C(N(Cc1ccccc1)CC(=O)NCC(=O)Nc1cc(ccc1)C)C(CC)CC
InChI:   InChI=1/C24H31N3O3/c1-4-20(5-2)24(30)27(16-19-11-7-6-8-12-19)17-23(29)25-15-22(28)26-21-13-9-10-18(3)14-21/h6-14,20H,4-5,15-17H2,1-3H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.50928  SlogP: 3.78112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780131  Sterimol/B1: 2.35702  Sterimol/B2: 5.50205  Sterimol/B3: 6.35595
  Sterimol/B4: 6.89025  Sterimol/L: 20.4112 
 
 Surface and Volume Properties
  Accessible surface: 721.797  Positive charged surface: 472.02  Negative charged surface: 249.777  Volume: 418
  Hydrophobic surface: 585.946  Hydrophilic surface: 135.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.