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COMGENEX-ZINC04421712

 MMsINC code: MMs01138410
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C)c1cc(NC(=O)NC(C)C2=Nc3c(cccc3)C(=O)N2CCOC)ccc1
InChI:   InChI=1/C21H24N4O4/c1-14(22-21(27)23-15-7-6-8-16(13-15)29-3)19-24-18-10-5-4-9-17(18)20(26)25(19)11-12-28-2/h4-10,13-14H,11-12H2,1-3H3,(H2,22,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -4.44334  SlogP: 3.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930557  Sterimol/B1: 2.10655  Sterimol/B2: 4.27214  Sterimol/B3: 6.6588
  Sterimol/B4: 7.21016  Sterimol/L: 18.1029 
 
 Surface and Volume Properties
  Accessible surface: 694.565  Positive charged surface: 489.374  Negative charged surface: 205.192  Volume: 378.625
  Hydrophobic surface: 579.723  Hydrophilic surface: 114.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.