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PUBCHEM-ZINC00717619

 MMsINC code: MMs02732779
Type: Neutral
Formula: C20H25ClN2OS
SMILES:   Clc1cc(C(N2CCN(CC2)CCO)C)c(Sc2ccccc2)cc1
InChI:   InChI=1/C20H25ClN2OS/c1-16(23-11-9-22(10-12-23)13-14-24)19-15-17(21)7-8-20(19)25-18-5-3-2-4-6-18/h2-8,15-16,24H,9-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.952 g/mol  logS: -5.00728  SlogP: 4.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106602  Sterimol/B1: 1.98702  Sterimol/B2: 3.58145  Sterimol/B3: 6.97578
  Sterimol/B4: 7.25076  Sterimol/L: 18.3512 
 
 Surface and Volume Properties
  Accessible surface: 635.46  Positive charged surface: 405.464  Negative charged surface: 229.996  Volume: 364.25
  Hydrophobic surface: 546.661  Hydrophilic surface: 88.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02732780
PUBCHEM-ZINC00717619