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CHEMBRIDGE-ZINC04977770

 MMsINC code: MMs00816673
Type: Ionized
Formula: C23H30ClN2O2+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CC(CCC2)C(=O)N(CC)CC)cc1
InChI:   InChI=1/C23H29ClN2O2/c1-3-26(4-2)23(27)19-8-6-14-25(17-19)16-18-7-5-9-22(15-18)28-21-12-10-20(24)11-13-21/h5,7,9-13,15,19H,3-4,6,8,14,16-17H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.958 g/mol  logS: -4.7788  SlogP: 4.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693907  Sterimol/B1: 2.78877  Sterimol/B2: 3.31571  Sterimol/B3: 5.65604
  Sterimol/B4: 5.9302  Sterimol/L: 21.2169 
 
 Surface and Volume Properties
  Accessible surface: 712.023  Positive charged surface: 451.697  Negative charged surface: 260.326  Volume: 407
  Hydrophobic surface: 630.16  Hydrophilic surface: 81.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00816672
CHEMBRIDGE-ZINC04977770