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CHEMBRIDGE-ZINC04978773

 MMsINC code: MMs00817451
Type: Ionized
Formula: C17H28ClN2O+
SMILES:   Clc1cc(ccc1OCC[NH+]1CCNCC1)C(CC)(C)C
InChI:   InChI=1/C17H27ClN2O/c1-4-17(2,3)14-5-6-16(15(18)13-14)21-12-11-20-9-7-19-8-10-20/h5-6,13,19H,4,7-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.877 g/mol  logS: -4.49363  SlogP: 1.8945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745584  Sterimol/B1: 2.50953  Sterimol/B2: 3.76129  Sterimol/B3: 3.81982
  Sterimol/B4: 6.79597  Sterimol/L: 15.3369 
 
 Surface and Volume Properties
  Accessible surface: 561.733  Positive charged surface: 423.483  Negative charged surface: 138.25  Volume: 329
  Hydrophobic surface: 461.648  Hydrophilic surface: 100.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00817450
CHEMBRIDGE-ZINC04978773