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VITASM-ZINC04705531

 MMsINC code: MMs03959552
Type: Neutral
Formula: C17H23N3O3
SMILES:   O=C1NC2=C(C=C1C(=O)NCCCC)C(=O)N(C=C2)CCCC
InChI:   InChI=1/C17H23N3O3/c1-3-5-8-18-15(21)13-11-12-14(19-16(13)22)7-10-20(17(12)23)9-6-4-2/h7,10-11H,3-6,8-9H2,1-2H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=27.7333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -3.75728  SlogP: 1.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212779  Sterimol/B1: 3.09824  Sterimol/B2: 3.52553  Sterimol/B3: 3.69139
  Sterimol/B4: 5.09592  Sterimol/L: 21.0437 
 
 Surface and Volume Properties
  Accessible surface: 602.669  Positive charged surface: 419.057  Negative charged surface: 183.612  Volume: 313.875
  Hydrophobic surface: 423.215  Hydrophilic surface: 179.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.