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FDA-ZINC01530657

 MMsINC code: MMs01725513
Type: Neutral
Formula: C21H27ClN2O2
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)CCOCCO)c1ccccc1
InChI:   InChI=1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.912 g/mol  logS: -3.74535  SlogP: 3.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148356  Sterimol/B1: 2.32363  Sterimol/B2: 4.04942  Sterimol/B3: 4.2931
  Sterimol/B4: 10.4845  Sterimol/L: 15.506 
 
 Surface and Volume Properties
  Accessible surface: 667.577  Positive charged surface: 460.068  Negative charged surface: 207.51  Volume: 373.375
  Hydrophobic surface: 611.343  Hydrophilic surface: 56.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01725514
FDA-ZINC01530657