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CHEMDIV-ZINC03029969

 MMsINC code: MMs00905073
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C1N(C2=C(CCCC2)C(=C1)c1ccccc1)CC(=O)NC1CCCCCC1
InChI:   InChI=1/C24H30N2O2/c27-23(25-19-12-6-1-2-7-13-19)17-26-22-15-9-8-14-20(22)21(16-24(26)28)18-10-4-3-5-11-18/h3-5,10-11,16,19H,1-2,6-9,12-15,17H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.45883  SlogP: 4.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109495  Sterimol/B1: 3.12397  Sterimol/B2: 3.29128  Sterimol/B3: 5.82862
  Sterimol/B4: 6.75484  Sterimol/L: 18.5253 
 
 Surface and Volume Properties
  Accessible surface: 658.658  Positive charged surface: 450.181  Negative charged surface: 208.477  Volume: 385.125
  Hydrophobic surface: 584.177  Hydrophilic surface: 74.481
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.