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COMGENEX-ZINC04517853

 MMsINC code: MMs01144471
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C(N(CCCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)CCc1ccccc1
InChI:   InChI=1/C24H31N3O3/c1-3-4-16-27(24(30)15-12-20-8-6-5-7-9-20)18-23(29)25-17-22(28)26-21-13-10-19(2)11-14-21/h5-11,13-14H,3-4,12,15-18H2,1-2H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.05553  SlogP: 3.31119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029327  Sterimol/B1: 2.1596  Sterimol/B2: 3.16834  Sterimol/B3: 3.78541
  Sterimol/B4: 10.0273  Sterimol/L: 23.6082 
 
 Surface and Volume Properties
  Accessible surface: 788.275  Positive charged surface: 512.503  Negative charged surface: 275.771  Volume: 421
  Hydrophobic surface: 644.091  Hydrophilic surface: 144.184
 
 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.