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ENAMINE-ZINC06865334

 MMsINC code: MMs01707676
Type: Neutral
Formula: C24H32N3O3+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCC1)CNC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C24H31N3O3/c1-18(28)26-22(19-8-4-3-5-9-19)16-24(29)25-17-23(27-14-6-7-15-27)20-10-12-21(30-2)13-11-20/h3-5,8-13,22-23H,6-7,14-17H2,1-2H3,(H,25,29)(H,26,28)/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -3.83702  SlogP: 1.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116664  Sterimol/B1: 2.41587  Sterimol/B2: 2.43386  Sterimol/B3: 6.91318
  Sterimol/B4: 8.21998  Sterimol/L: 20.9491 
 
 Surface and Volume Properties
  Accessible surface: 713.975  Positive charged surface: 519.954  Negative charged surface: 194.021  Volume: 424.875
  Hydrophobic surface: 640.149  Hydrophilic surface: 73.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01707677
ENAMINE-ZINC06865334