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FDA-ZINC03831445

 MMsINC code: MMs01727349
Type: Neutral
Formula: C17H18Cl2N+
SMILES:   Clc1cc(ccc1Cl)C1CCC([NH2+]C)c2c1cccc2
InChI:   InChI=1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.244 g/mol  logS: -5.11289  SlogP: 4.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115827  Sterimol/B1: 2.7004  Sterimol/B2: 3.84191  Sterimol/B3: 4.77724
  Sterimol/B4: 7.16395  Sterimol/L: 15.6041 
 
 Surface and Volume Properties
  Accessible surface: 528.164  Positive charged surface: 300.118  Negative charged surface: 228.046  Volume: 293.875
  Hydrophobic surface: 481.083  Hydrophilic surface: 47.081
 
 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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Ions/Tautomers related molecules


MMs01727350
FDA-ZINC03831445