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PUBCHEM-ZINC00239429

 MMsINC code: MMs02644200
Type: Neutral
Formula: C18H21ClN2O2
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1cc(O)c(OC)cc1
InChI:   InChI=1/C18H21ClN2O2/c1-23-18-7-6-14(12-17(18)22)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12,22H,8-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.831 g/mol  logS: -3.54964  SlogP: 3.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101147  Sterimol/B1: 2.58835  Sterimol/B2: 3.5736  Sterimol/B3: 4.7132
  Sterimol/B4: 6.24263  Sterimol/L: 17.1621 
 
 Surface and Volume Properties
  Accessible surface: 585.033  Positive charged surface: 398.068  Negative charged surface: 186.964  Volume: 318.25
  Hydrophobic surface: 509.409  Hydrophilic surface: 75.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02644201
PUBCHEM-ZINC00239429