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CHEMDIV-ZINC06803285

 MMsINC code: MMs01030430
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1CCCC1CNCc1c2c(n(Cc3cc(ccc3C)C)c1C(O)=O)cccc2
InChI:   InChI=1/C24H28N2O3/c1-16-9-10-17(2)18(12-16)15-26-22-8-4-3-7-20(22)21(23(26)24(27)28)14-25-13-19-6-5-11-29-19/h3-4,7-10,12,19,25H,5-6,11,13-15H2,1-2H3,(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.84237  SlogP: 4.80604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159897  Sterimol/B1: 2.13648  Sterimol/B2: 3.83767  Sterimol/B3: 5.37345
  Sterimol/B4: 10.7783  Sterimol/L: 16.3273 
 
 Surface and Volume Properties
  Accessible surface: 674.444  Positive charged surface: 451.761  Negative charged surface: 218.027  Volume: 393.875
  Hydrophobic surface: 571.946  Hydrophilic surface: 102.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.