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AURORAFEINCHEMIE-ZINC06732257

 MMsINC code: MMs00480327
Type: Ionized
Formula: C12H17Cl2N2+
SMILES:   Clc1cc(Cl)ccc1C1NCCCC[NH2+]C1
InChI:   InChI=1/C12H16Cl2N2/c13-9-3-4-10(11(14)7-9)12-8-15-5-1-2-6-16-12/h3-4,7,12,15-16H,1-2,5-6,8H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.188 g/mol  logS: -2.88889  SlogP: 2.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154946  Sterimol/B1: 2.97028  Sterimol/B2: 3.37109  Sterimol/B3: 4.46297
  Sterimol/B4: 5.08267  Sterimol/L: 13.7617 
 
 Surface and Volume Properties
  Accessible surface: 452.013  Positive charged surface: 275.081  Negative charged surface: 176.931  Volume: 242.625
  Hydrophobic surface: 393.788  Hydrophilic surface: 58.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00480325
AURORAFEINCHEMIE-ZINC06732257