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ENAMINE-ZINC06649061

 MMsINC code: MMs01690421
Type: Neutral
Formula: C17H21N5O4
SMILES:   O=C1N(CC(=O)NC(=O)NC2CCCCC2)C(=O)N2C(CCC2)=C1C#N
InChI:   InChI=1/C17H21N5O4/c18-9-12-13-7-4-8-21(13)17(26)22(15(12)24)10-14(23)20-16(25)19-11-5-2-1-3-6-11/h11H,1-8,10H2,(H2,19,20,23,25)

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Potential Energy
Epot(MMFF94)=1.64315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -2.9916  SlogP: 0.980584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542995  Sterimol/B1: 2.98838  Sterimol/B2: 4.47027  Sterimol/B3: 4.76389
  Sterimol/B4: 5.54805  Sterimol/L: 18.3803 
 
 Surface and Volume Properties
  Accessible surface: 623.287  Positive charged surface: 429.024  Negative charged surface: 194.262  Volume: 325.875
  Hydrophobic surface: 391.042  Hydrophilic surface: 232.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.