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AURORAFEINCHEMIE-ZINC04524875

 MMsINC code: MMs00469863
Type: Ionized
Formula: C17H24ClN2O+
SMILES:   ClCCCC(=O)N1C2C(c3cc(ccc13)C)C[NH+](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/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.845 g/mol  logS: -3.08641  SlogP: 1.73122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0507626  Sterimol/B1: 2.11734  Sterimol/B2: 2.7637  Sterimol/B3: 3.13156
  Sterimol/B4: 10.0704  Sterimol/L: 15.7053 
 
 Surface and Volume Properties
  Accessible surface: 564.1  Positive charged surface: 397.64  Negative charged surface: 166.46  Volume: 308
  Hydrophobic surface: 424.765  Hydrophilic surface: 139.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00469862
AURORAFEINCHEMIE-ZINC04524875