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ENAMINE-ZINC02371307

 MMsINC code: MMs01250415
Type: Neutral
Formula: C22H24N3O3-
SMILES:   O=C(N1NC(=CC1c1ccc(N(C)C)cc1)c1ccccc1)CCCC(=O)[O-]
InChI:   InChI=1/C22H25N3O3/c1-24(2)18-13-11-17(12-14-18)20-15-19(16-7-4-3-5-8-16)23-25(20)21(26)9-6-10-22(27)28/h3-5,7-8,11-15,20,23H,6,9-10H2,1-2H3,(H,27,28)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -3.75973  SlogP: 2.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13674  Sterimol/B1: 4.13054  Sterimol/B2: 4.30801  Sterimol/B3: 7.15536
  Sterimol/B4: 8.70585  Sterimol/L: 15.4347 
 
 Surface and Volume Properties
  Accessible surface: 689.391  Positive charged surface: 451.043  Negative charged surface: 238.348  Volume: 377.125
  Hydrophobic surface: 547.105  Hydrophilic surface: 142.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Ions/Tautomers related molecules


MMs01250416
ENAMINE-ZINC02371307