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PUBCHEM-ZINC06379841

 MMsINC code: MMs03693191
Type: Ionized
Formula: C17H24Cl2N3O+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH2+]CCCOCCCC
InChI:   InChI=1/C17H23Cl2N3O/c1-2-3-8-23-9-4-7-20-11-13-12-21-22-17(13)15-6-5-14(18)10-16(15)19/h5-6,10,12,20H,2-4,7-9,11H2,1H3,(H,21,22)/p+1

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Potential Energy
Epot(MMFF94)=23.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.305 g/mol  logS: -4.7894  SlogP: 3.9201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589058  Sterimol/B1: 2.89076  Sterimol/B2: 5.18086  Sterimol/B3: 6.25663
  Sterimol/B4: 6.34331  Sterimol/L: 18.1439 
 
 Surface and Volume Properties
  Accessible surface: 663.391  Positive charged surface: 432.41  Negative charged surface: 230.981  Volume: 341.625
  Hydrophobic surface: 555.065  Hydrophilic surface: 108.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03693190
PUBCHEM-ZINC06379841