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FDA-ZINC00000610

 MMsINC code: MMs01724802
Type: Neutral
Formula: C18H22ClNO
SMILES:   ClCCN(Cc1ccccc1)C(COc1ccccc1)C
InChI:   InChI=1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.833 g/mol  logS: -4.19354  SlogP: 4.4613  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155399  Sterimol/B1: 2.26476  Sterimol/B2: 5.46458  Sterimol/B3: 5.64824
  Sterimol/B4: 6.58542  Sterimol/L: 14.897 
 
 Surface and Volume Properties
  Accessible surface: 559.171  Positive charged surface: 312.102  Negative charged surface: 247.069  Volume: 310.875
  Hydrophobic surface: 470.982  Hydrophilic surface: 88.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01724803
FDA-ZINC00000610