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CHEMBRIDGE-ZINC04989349

 MMsINC code: MMs00821510
Type: Ionized
Formula: C20H25ClNO+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C20H24ClNO/c1-15-10-16(2)13-22(12-15)14-17-4-3-5-20(11-17)23-19-8-6-18(21)7-9-19/h3-9,11,15-16H,10,12-14H2,1-2H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.879 g/mol  logS: -4.90663  SlogP: 4.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111011  Sterimol/B1: 2.31347  Sterimol/B2: 3.59692  Sterimol/B3: 5.52662
  Sterimol/B4: 6.30292  Sterimol/L: 18.4524 
 
 Surface and Volume Properties
  Accessible surface: 612.124  Positive charged surface: 387.715  Negative charged surface: 224.409  Volume: 340.75
  Hydrophobic surface: 563.419  Hydrophilic surface: 48.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00821509
CHEMBRIDGE-ZINC04989349