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PUBCHEM-ZINC03725766

 MMsINC code: MMs03058065
Type: Ionized
Formula: C21H28ClN2O2+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C21H27ClN2O2/c1-3-25-19-10-7-17(15-20(19)26-4-2)21(24-13-11-23-12-14-24)16-5-8-18(22)9-6-16/h5-10,15,21,23H,3-4,11-14H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.92 g/mol  logS: -4.40509  SlogP: 2.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294703  Sterimol/B1: 2.45561  Sterimol/B2: 4.58317  Sterimol/B3: 8.16893
  Sterimol/B4: 8.62451  Sterimol/L: 15.0562 
 
 Surface and Volume Properties
  Accessible surface: 681.396  Positive charged surface: 486.198  Negative charged surface: 195.198  Volume: 378.25
  Hydrophobic surface: 588.152  Hydrophilic surface: 93.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03058064
PUBCHEM-ZINC03725766