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PUBCHEM-ZINC05434540

 MMsINC code: MMs03269036
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.715 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: 0.0614467  Sterimol/B1: 2.82646  Sterimol/B2: 2.88747  Sterimol/B3: 5.14973
  Sterimol/B4: 7.13921  Sterimol/L: 20.7212 
 
 Surface and Volume Properties
  Accessible surface: 726.601  Positive charged surface: 463.154  Negative charged surface: 263.447  Volume: 435.375
  Hydrophobic surface: 643.273  Hydrophilic surface: 83.328
 
 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


MMs03269037
PUBCHEM-ZINC05434540