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COMGENEX-ZINC05074257

 MMsINC code: MMs01173044
Type: Neutral
Formula: C21H21ClN4O3
SMILES:   Clc1cc(NC(=O)N2CCCCC2c2onc(n2)-c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C21H21ClN4O3/c1-28-17-9-4-6-14(12-17)19-24-20(29-25-19)18-10-2-3-11-26(18)21(27)23-16-8-5-7-15(22)13-16/h4-9,12-13,18H,2-3,10-11H2,1H3,(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.877 g/mol  logS: -6.42777  SlogP: 5.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657859  Sterimol/B1: 2.8425  Sterimol/B2: 4.97642  Sterimol/B3: 6.4194
  Sterimol/B4: 7.11155  Sterimol/L: 16.6692 
 
 Surface and Volume Properties
  Accessible surface: 668.976  Positive charged surface: 411.648  Negative charged surface: 257.328  Volume: 373
  Hydrophobic surface: 603.605  Hydrophilic surface: 65.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.