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ENAMINE-ZINC03331338

 MMsINC code: MMs01376900
Type: Tautomer
Formula: C24H29N3O3
SMILES:   O1CCOc2c1cc(NC(=O)C(N1CCN(CC1)C\C=C\c1ccccc1)C)cc2
InChI:   InChI=1/C24H29N3O3/c1-19(24(28)25-21-9-10-22-23(18-21)30-17-16-29-22)27-14-12-26(13-15-27)11-5-8-20-6-3-2-4-7-20/h2-10,18-19H,11-17H2,1H3,(H,25,28)/b8-5+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.38212  SlogP: 3.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268536  Sterimol/B1: 1.969  Sterimol/B2: 2.55839  Sterimol/B3: 5.45673
  Sterimol/B4: 5.53048  Sterimol/L: 23.8941 
 
 Surface and Volume Properties
  Accessible surface: 725.861  Positive charged surface: 511.873  Negative charged surface: 213.988  Volume: 406.625
  Hydrophobic surface: 634.715  Hydrophilic surface: 91.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01376899
ENAMINE-ZINC03331338