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CHEMDIV-ZINC06913586

 MMsINC code: MMs01060162
Type: Ionized
Formula: C24H29ClN3O2+
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCC[NH+]2CCOCC2)c(C)c1C
InChI:   InChI=1/C24H28ClN3O2/c1-17-18(2)28(16-19-3-6-21(25)7-4-19)23-8-5-20(15-22(17)23)24(29)26-9-10-27-11-13-30-14-12-27/h3-8,15H,9-14,16H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.968 g/mol  logS: -4.85595  SlogP: 2.87114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496345  Sterimol/B1: 2.4188  Sterimol/B2: 2.94021  Sterimol/B3: 5.16767
  Sterimol/B4: 9.5318  Sterimol/L: 20.5481 
 
 Surface and Volume Properties
  Accessible surface: 733.343  Positive charged surface: 480.702  Negative charged surface: 247.732  Volume: 422.625
  Hydrophobic surface: 641.921  Hydrophilic surface: 91.422
 
 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:


MMs01060161
CHEMDIV-ZINC06913586