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PUBCHEM-ZINC06185573

 MMsINC code: MMs03586587
Type: Neutral
Formula: C17H26N4O3
SMILES:   O=C1N2C(CCC2)C(=O)N2C1CC(NC(=O)NC1CCCCC1)C2
InChI:   InChI=1/C17H26N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h11-14H,1-10H2,(H2,18,19,24)/t12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=79.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.42 g/mol  logS: -2.26046  SlogP: 0.5924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370908  Sterimol/B1: 2.76445  Sterimol/B2: 3.69074  Sterimol/B3: 4.26806
  Sterimol/B4: 5.03959  Sterimol/L: 18.7776 
 
 Surface and Volume Properties
  Accessible surface: 589.907  Positive charged surface: 454.297  Negative charged surface: 135.61  Volume: 321.375
  Hydrophobic surface: 462.786  Hydrophilic surface: 127.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.