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IFLAB-ZINC05152991

 MMsINC code: MMs02074415
Type: Ionized
Formula: C22H21Cl2N2O2+
SMILES:   Clc1ccc(Cl)cc1C(=O)NCC([NH+]1CCc2c(C1)cccc2)c1occc1
InChI:   InChI=1/C22H20Cl2N2O2/c23-17-7-8-19(24)18(12-17)22(27)25-13-20(21-6-3-11-28-21)26-10-9-15-4-1-2-5-16(15)14-26/h1-8,11-12,20H,9-10,13-14H2,(H,25,27)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.328 g/mol  logS: -6.34433  SlogP: 4.06057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147405  Sterimol/B1: 2.53665  Sterimol/B2: 3.87865  Sterimol/B3: 4.44057
  Sterimol/B4: 10.6611  Sterimol/L: 14.6814 
 
 Surface and Volume Properties
  Accessible surface: 657.674  Positive charged surface: 337.981  Negative charged surface: 319.693  Volume: 383.5
  Hydrophobic surface: 631.759  Hydrophilic surface: 25.915
 
 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:


MMs02074414
IFLAB-ZINC05152991