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IBS-ZINC02253147

 MMsINC code: MMs01815773
Type: Ionized
Formula: C25H30ClN4O2+
SMILES:   Clc1ccccc1C(=O)N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)NCC[NH+](CC)C
C
InChI:   InChI=1/C25H29ClN4O2/c1-4-30(5-2)15-14-27-25(32)22(28-24(31)20-11-6-8-12-21(20)26)16-18-17-29(3)23-13-9-7-10-19(18)23/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,27,32)(H,28,31)/p+1/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.994 g/mol  logS: -5.48897  SlogP: 3.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727407  Sterimol/B1: 3.3523  Sterimol/B2: 5.03721  Sterimol/B3: 6.18151
  Sterimol/B4: 8.09259  Sterimol/L: 17.4456 
 
 Surface and Volume Properties
  Accessible surface: 798.026  Positive charged surface: 497.496  Negative charged surface: 295.027  Volume: 452
  Hydrophobic surface: 686.513  Hydrophilic surface: 111.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01815772
IBS-ZINC02253147