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FDA-ZINC00896472

 MMsINC code: MMs01725289
Type: Neutral
Formula: C21H26ClNO
SMILES:   Clc1ccc(cc1)C(OCCC1N(CCC1)C)(C)c1ccccc1
InChI:   InChI=1/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.898 g/mol  logS: -4.98252  SlogP: 5.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147743  Sterimol/B1: 1.969  Sterimol/B2: 5.99089  Sterimol/B3: 6.00607
  Sterimol/B4: 6.46282  Sterimol/L: 16.0924 
 
 Surface and Volume Properties
  Accessible surface: 612.465  Positive charged surface: 386.73  Negative charged surface: 225.735  Volume: 349.375
  Hydrophobic surface: 592.586  Hydrophilic surface: 19.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725290
FDA-ZINC00896472