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PUBCHEM-ZINC05434546

 MMsINC code: MMs03269048
Type: Neutral
Formula: C25H35ClN2O2
SMILES:   Clc1ccc(cc1)C(O)CCN1CCN(CC1)C(OC(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C25H35ClN2O2/c1-25(2,3)30-24(19-20-7-5-4-6-8-20)28-17-15-27(16-18-28)14-13-23(29)21-9-11-22(26)12-10-21/h4-12,23-24,29H,13-19H2,1-3H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.02 g/mol  logS: -4.87095  SlogP: 4.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600712  Sterimol/B1: 3.04767  Sterimol/B2: 4.44313  Sterimol/B3: 4.80154
  Sterimol/B4: 5.66938  Sterimol/L: 20.481 
 
 Surface and Volume Properties
  Accessible surface: 725.907  Positive charged surface: 457.467  Negative charged surface: 268.44  Volume: 436.625
  Hydrophobic surface: 642.732  Hydrophilic surface: 83.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03269049
PUBCHEM-ZINC05434546