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PUBCHEM-ZINC05976983

 MMsINC code: MMs03472390
Type: Neutral
Formula: C14H26N4O3
SMILES:   O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1CCNCC1
InChI:   InChI=1/C14H26N4O3/c1-9(2)7-11(14(21)17-8-12(15)19)18-13(20)10-3-5-16-6-4-10/h9-11,16H,3-8H2,1-2H3,(H2,15,19)(H,17,21)(H,18,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.387 g/mol  logS: -1.84946  SlogP: -0.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896953  Sterimol/B1: 2.21653  Sterimol/B2: 2.57098  Sterimol/B3: 5.06561
  Sterimol/B4: 7.43316  Sterimol/L: 16.5918 
 
 Surface and Volume Properties
  Accessible surface: 557.958  Positive charged surface: 429.694  Negative charged surface: 128.264  Volume: 292.375
  Hydrophobic surface: 319.189  Hydrophilic surface: 238.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03472391
PUBCHEM-ZINC05976983