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ASINEX-ZINC00118886

 MMsINC code: MMs00077905
Type: Neutral
Formula: C14H23N3O4
SMILES:   O=C1NCCN(C(=O)NC2CCCCC2)C1CC(OC)=O
InChI:   InChI=1/C14H23N3O4/c1-21-12(18)9-11-13(19)15-7-8-17(11)14(20)16-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,15,19)(H,16,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -1.58098  SlogP: 0.3922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120828  Sterimol/B1: 2.2483  Sterimol/B2: 3.17548  Sterimol/B3: 3.8048
  Sterimol/B4: 9.2023  Sterimol/L: 13.4784 
 
 Surface and Volume Properties
  Accessible surface: 534.268  Positive charged surface: 427.034  Negative charged surface: 107.234  Volume: 280.75
  Hydrophobic surface: 418.006  Hydrophilic surface: 116.262
 
 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.