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COMGENEX-ZINC04710375

 MMsINC code: MMs01153931
Type: Neutral
Formula: C24H33N3O3
SMILES:   o1cccc1CN(Cc1ccccc1)C(=O)CN(C(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H33N3O3/c1-19(2)27(24(29)25-21-12-7-4-8-13-21)18-23(28)26(17-22-14-9-15-30-22)16-20-10-5-3-6-11-20/h3,5-6,9-11,14-15,19,21H,4,7-8,12-13,16-18H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -4.97785  SlogP: 5.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716338  Sterimol/B1: 2.10438  Sterimol/B2: 3.78195  Sterimol/B3: 5.28412
  Sterimol/B4: 10.2436  Sterimol/L: 17.1354 
 
 Surface and Volume Properties
  Accessible surface: 708.157  Positive charged surface: 467.834  Negative charged surface: 240.323  Volume: 424.25
  Hydrophobic surface: 618.329  Hydrophilic surface: 89.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.