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ENAMINE-ZINC02630979

 MMsINC code: MMs01262196
Type: Neutral
Formula: C24H34NO3+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CCCCC1CCO
InChI:   InChI=1/C24H33NO3/c1-19-9-5-6-13-23(19)24(20-10-3-2-4-11-20)28-18-22(27)17-25-15-8-7-12-21(25)14-16-26/h2-6,9-11,13,21-22,24,26-27H,7-8,12,14-18H2,1H3/p+1/t21-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -4.16724  SlogP: 2.37722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116237  Sterimol/B1: 2.51694  Sterimol/B2: 3.97204  Sterimol/B3: 6.31701
  Sterimol/B4: 7.49477  Sterimol/L: 16.6367 
 
 Surface and Volume Properties
  Accessible surface: 706.866  Positive charged surface: 500.764  Negative charged surface: 206.102  Volume: 410.25
  Hydrophobic surface: 618.983  Hydrophilic surface: 87.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01262197
ENAMINE-ZINC02630979