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COMGENEX-ZINC06873791

 MMsINC code: MMs01220486
Type: Neutral
Formula: C16H21N3O3
SMILES:   O1N=C(CC1C(=O)NCC(=O)NCCC)c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O3/c1-3-8-17-15(20)10-18-16(21)14-9-13(19-22-14)12-6-4-11(2)5-7-12/h4-7,14H,3,8-10H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.29614  SlogP: 1.13042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450101  Sterimol/B1: 3.16661  Sterimol/B2: 3.41592  Sterimol/B3: 3.51911
  Sterimol/B4: 7.32893  Sterimol/L: 18.77 
 
 Surface and Volume Properties
  Accessible surface: 597.908  Positive charged surface: 388.481  Negative charged surface: 209.427  Volume: 299.125
  Hydrophobic surface: 431.221  Hydrophilic surface: 166.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.