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COMGENEX-ZINC06690350

 MMsINC code: MMs01185679
Type: Neutral
Formula: C20H27N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)C1CCCC1
InChI:   InChI=1/C20H27N3O3/c1-3-13(2)23-17-9-8-15(20(25)26)12-16(17)22-18(23)10-11-21-19(24)14-6-4-5-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,21,24)(H,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.9029  SlogP: 3.64987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516671  Sterimol/B1: 2.23465  Sterimol/B2: 3.30405  Sterimol/B3: 3.96227
  Sterimol/B4: 9.51673  Sterimol/L: 19.4416 
 
 Surface and Volume Properties
  Accessible surface: 653.976  Positive charged surface: 446.263  Negative charged surface: 207.712  Volume: 355.25
  Hydrophobic surface: 453.302  Hydrophilic surface: 200.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01185680
COMGENEX-ZINC06690350