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CHEMDIV-ZINC00719391

 MMsINC code: MMs00858083
Type: Neutral
Formula: C21H21ClN2O
SMILES:   Clc1cc(C(N2CCCCC2)c2ccccc2)c(O)c2ncccc12
InChI:   InChI=1/C21H21ClN2O/c22-18-14-17(21(25)19-16(18)10-7-11-23-19)20(15-8-3-1-4-9-15)24-12-5-2-6-13-24/h1,3-4,7-11,14,20,25H,2,5-6,12-13H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.865 g/mol  logS: -4.73926  SlogP: 5.2646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17287  Sterimol/B1: 2.45513  Sterimol/B2: 3.84901  Sterimol/B3: 4.85001
  Sterimol/B4: 9.64355  Sterimol/L: 14.6043 
 
 Surface and Volume Properties
  Accessible surface: 580.546  Positive charged surface: 363.402  Negative charged surface: 211.084  Volume: 339.75
  Hydrophobic surface: 531.699  Hydrophilic surface: 48.847
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00858084
CHEMDIV-ZINC00719391