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IBS-ZINC04812003

 MMsINC code: MMs01895592
Type: Neutral
Formula: C18H23ClN2O
SMILES:   ClCC(O)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C18H23ClN2O/c1-12-5-6-16-15(9-12)14-3-2-4-17-18(14)21(16)8-7-20(17)11-13(22)10-19/h5-6,9,13,17,22H,2-4,7-8,10-11H2,1H3/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.848 g/mol  logS: -3.36607  SlogP: 3.60429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443235  Sterimol/B1: 3.41063  Sterimol/B2: 3.54548  Sterimol/B3: 4.32034
  Sterimol/B4: 5.79786  Sterimol/L: 17.0139 
 
 Surface and Volume Properties
  Accessible surface: 552.917  Positive charged surface: 366.755  Negative charged surface: 180.77  Volume: 310.125
  Hydrophobic surface: 448.846  Hydrophilic surface: 104.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01895593
IBS-ZINC04812003