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AURORAFEINCHEMIE-ZINC04524875

 MMsINC code: MMs00469862
Type: Neutral
Formula: C17H23ClN2O
SMILES:   ClCCCC(=O)N1C2C(c3cc(ccc13)C)CN(CC2)C
InChI:   InChI=1/C17H23ClN2O/c1-12-5-6-15-13(10-12)14-11-19(2)9-7-16(14)20(15)17(21)4-3-8-18/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.837 g/mol  logS: -3.1108  SlogP: 3.14832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047817  Sterimol/B1: 2.02892  Sterimol/B2: 2.86182  Sterimol/B3: 3.07577
  Sterimol/B4: 9.87664  Sterimol/L: 15.7051 
 
 Surface and Volume Properties
  Accessible surface: 555.598  Positive charged surface: 383.652  Negative charged surface: 171.946  Volume: 301.5
  Hydrophobic surface: 454.341  Hydrophilic surface: 101.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00469863
AURORAFEINCHEMIE-ZINC04524875