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PUBCHEM-ZINC03692778

 MMsINC code: MMs03044615
Type: Neutral
Formula: C21H27ClN2O2
SMILES:   Clc1cc(C(N2CCCNCC2)c2cc(OC)ccc2)c(OCC)cc1
InChI:   InChI=1/C21H27ClN2O2/c1-3-26-20-9-8-17(22)15-19(20)21(24-12-5-10-23-11-13-24)16-6-4-7-18(14-16)25-2/h4,6-9,14-15,21,23H,3,5,10-13H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.912 g/mol  logS: -4.30404  SlogP: 4.2275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255442  Sterimol/B1: 2.39379  Sterimol/B2: 2.96515  Sterimol/B3: 7.73071
  Sterimol/B4: 8.76205  Sterimol/L: 14.3072 
 
 Surface and Volume Properties
  Accessible surface: 622.799  Positive charged surface: 444.011  Negative charged surface: 178.789  Volume: 367.875
  Hydrophobic surface: 569.869  Hydrophilic surface: 52.93
 
 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


MMs03044616
PUBCHEM-ZINC03692778