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IFLAB-ZINC05258835

 MMsINC code: MMs02087869
Type: Neutral
Formula: C15H23N3O3
SMILES:   OC(=O)C(NCCCCCC)CC(=O)Nc1cccnc1
InChI:   InChI=1/C15H23N3O3/c1-2-3-4-5-9-17-13(15(20)21)10-14(19)18-12-7-6-8-16-11-12/h6-8,11,13,17H,2-5,9-10H2,1H3,(H,18,19)(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -2.04817  SlogP: 2.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529987  Sterimol/B1: 3.11238  Sterimol/B2: 3.70876  Sterimol/B3: 4.15102
  Sterimol/B4: 8.9967  Sterimol/L: 16.3155 
 
 Surface and Volume Properties
  Accessible surface: 587.945  Positive charged surface: 442.994  Negative charged surface: 144.951  Volume: 292.625
  Hydrophobic surface: 418.364  Hydrophilic surface: 169.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.