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ASINEX-ZINC04411508

 MMsINC code: MMs00333535
Type: Neutral
Formula: C17H31N3O3
SMILES:   O(CCCNC(=O)C1N(CCC1)C(=O)NC1CCCCC1)CC
InChI:   InChI=1/C17H31N3O3/c1-2-23-13-7-11-18-16(21)15-10-6-12-20(15)17(22)19-14-8-4-3-5-9-14/h14-15H,2-13H2,1H3,(H,18,21)(H,19,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -2.36605  SlogP: 2.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038221  Sterimol/B1: 2.77979  Sterimol/B2: 3.68994  Sterimol/B3: 3.94468
  Sterimol/B4: 8.30915  Sterimol/L: 19.178 
 
 Surface and Volume Properties
  Accessible surface: 653.027  Positive charged surface: 532.447  Negative charged surface: 120.58  Volume: 335.625
  Hydrophobic surface: 567.986  Hydrophilic surface: 85.041
 
 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.