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ENAMINE-ZINC03331338

 MMsINC code: MMs01376899
Type: Neutral
Formula: C24H31N3O3+2
SMILES:   O1CCOc2c1cc(NC(=O)C([NH+]1CC[NH+](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)/p+2/b8-5+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.33334  SlogP: 0.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628774  Sterimol/B1: 2.42275  Sterimol/B2: 2.88369  Sterimol/B3: 5.81486
  Sterimol/B4: 8.67559  Sterimol/L: 20.9423 
 
 Surface and Volume Properties
  Accessible surface: 736.714  Positive charged surface: 535.525  Negative charged surface: 201.189  Volume: 419
  Hydrophobic surface: 623.398  Hydrophilic surface: 113.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01376901
ENAMINE-ZINC03331338


MMs01376900
ENAMINE-ZINC03331338