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ENAMINE-ZINC05704805

 MMsINC code: MMs01636905
Type: Neutral
Formula: C20H25ClN3O3+
SMILES:   Clc1ccc(cc1)C(=O)NCCC(=O)NCC([NH+]1CCCC1)c1occc1
InChI:   InChI=1/C20H24ClN3O3/c21-16-7-5-15(6-8-16)20(26)22-10-9-19(25)23-14-17(18-4-3-13-27-18)24-11-1-2-12-24/h3-8,13,17H,1-2,9-12,14H2,(H,22,26)(H,23,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -4.26514  SlogP: 1.6846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486829  Sterimol/B1: 2.28619  Sterimol/B2: 3.08358  Sterimol/B3: 4.63253
  Sterimol/B4: 7.19354  Sterimol/L: 21.42 
 
 Surface and Volume Properties
  Accessible surface: 682.987  Positive charged surface: 428.281  Negative charged surface: 254.706  Volume: 373.25
  Hydrophobic surface: 590.052  Hydrophilic surface: 92.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01636906
ENAMINE-ZINC05704805