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CHEMDIV-ZINC04194052

MMsINC code: MMs00932211

Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1ccc(cc1)C(N(CC=C)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H30N2O2/c1-3-18-26(21-12-8-5-9-13-21)23(19-14-16-22(28-2)17-15-19)24(27)25-20-10-6-4-7-11-20/h3,5,8-9,12-17,20,23H,1,4,6-7,10-11,18H2,2H3,(H,25,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.27051  SlogP: 4.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215031  Sterimol/B1: 2.49631  Sterimol/B2: 4.37317  Sterimol/B3: 5.73449
  Sterimol/B4: 11.4293  Sterimol/L: 14.8382 
 
 Surface and Volume Properties
  Accessible surface: 680.139  Positive charged surface: 461.119  Negative charged surface: 219.02  Volume: 393.75
  Hydrophobic surface: 606.801  Hydrophilic surface: 73.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.