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PUBCHEM-ZINC03736481

 MMsINC code: MMs03063969
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cc(OCC)cc2)c(OC)cc1
InChI:   InChI=1/C20H21ClN2O2/c1-3-25-13-5-6-17-15(11-13)14-8-9-22-19(20(14)23-17)16-10-12(21)4-7-18(16)24-2/h4-7,10-11,19,22-23H,3,8-9H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -4.68223  SlogP: 4.55917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942026  Sterimol/B1: 4.55482  Sterimol/B2: 4.67607  Sterimol/B3: 5.28686
  Sterimol/B4: 6.28514  Sterimol/L: 16.5078 
 
 Surface and Volume Properties
  Accessible surface: 614.3  Positive charged surface: 399.662  Negative charged surface: 208.697  Volume: 337.375
  Hydrophobic surface: 557.831  Hydrophilic surface: 56.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03063970
PUBCHEM-ZINC03736481