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ENAMINE-ZINC06650862

 MMsINC code: MMs01691685
Type: Neutral
Formula: C24H27N3O2
SMILES:   O1CCN(CC1)C(=O)\C(=C\c1ccc(cc1)C(C)(C)C)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H27N3O2/c1-24(2,3)18-10-8-17(9-11-18)16-19(23(28)27-12-14-29-15-13-27)22-25-20-6-4-5-7-21(20)26-22/h4-11,16H,12-15H2,1-3H3,(H,25,26)/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.27091  SlogP: 4.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122733  Sterimol/B1: 2.1722  Sterimol/B2: 3.53551  Sterimol/B3: 5.15403
  Sterimol/B4: 9.60132  Sterimol/L: 16.5988 
 
 Surface and Volume Properties
  Accessible surface: 654.626  Positive charged surface: 438.172  Negative charged surface: 216.454  Volume: 391.875
  Hydrophobic surface: 538.189  Hydrophilic surface: 116.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.