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PUBCHEM-ZINC06277939

 MMsINC code: MMs03654216
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\NC(=O)c1cc(C)c(cc1)C)/C)C1CCCCC1
InChI:   InChI=1/C24H29N3O2/c1-16-9-10-21(15-17(16)2)24(29)27-26-18(3)19-11-13-22(14-12-19)25-23(28)20-7-5-4-6-8-20/h9-15,20H,4-8H2,1-3H3,(H,25,28)(H,27,29)/b26-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -6.84876  SlogP: 4.97624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257935  Sterimol/B1: 2.1135  Sterimol/B2: 2.63204  Sterimol/B3: 3.64854
  Sterimol/B4: 11.1384  Sterimol/L: 19.7517 
 
 Surface and Volume Properties
  Accessible surface: 712.031  Positive charged surface: 460.509  Negative charged surface: 251.521  Volume: 401.625
  Hydrophobic surface: 617.826  Hydrophilic surface: 94.205
 
 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.