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ANALYTICONDISCOVERY-ZINC03841668

 MMsINC code: MMs00028396
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(CC=C)c1cc(c2c(C(O)C(CC2)C(C(=O)NCc2cccnc2)C)c1C)C
InChI:   InChI=1/C24H30N2O3/c1-5-11-29-21-12-15(2)19-8-9-20(23(27)22(19)17(21)4)16(3)24(28)26-14-18-7-6-10-25-13-18/h5-7,10,12-13,16,20,23,27H,1,8-9,11,14H2,2-4H3,(H,26,28)/t16-,20+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -3.87834  SlogP: 4.17341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290167  Sterimol/B1: 1.969  Sterimol/B2: 3.44612  Sterimol/B3: 3.74963
  Sterimol/B4: 7.68454  Sterimol/L: 22.6532 
 
 Surface and Volume Properties
  Accessible surface: 705.425  Positive charged surface: 486.345  Negative charged surface: 219.08  Volume: 400.25
  Hydrophobic surface: 559.38  Hydrophilic surface: 146.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.