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ENAMINE-ZINC05071191

 MMsINC code: MMs01582654
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(C)c1ccc(cc1)\C=C(\C(=O)NCc1ccccc1)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H21N3O2/c1-29-19-13-11-17(12-14-19)15-20(23-26-21-9-5-6-10-22(21)27-23)24(28)25-16-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -5.88412  SlogP: 4.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798183  Sterimol/B1: 3.00551  Sterimol/B2: 4.90576  Sterimol/B3: 5.94097
  Sterimol/B4: 6.00769  Sterimol/L: 17.8742 
 
 Surface and Volume Properties
  Accessible surface: 680.674  Positive charged surface: 415.931  Negative charged surface: 264.743  Volume: 377.25
  Hydrophobic surface: 596.893  Hydrophilic surface: 83.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.