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CHEMDIV-ZINC06847201

 MMsINC code: MMs01047243
Type: Neutral
Formula: C17H28N4O3
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCCCN1CCCCC1
InChI:   InChI=1/C17H28N4O3/c22-15(18-7-5-10-19-8-2-1-3-9-19)12-20-13-16(23)21-11-4-6-14(21)17(20)24/h14H,1-13H2,(H,18,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=83.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -1.4513  SlogP: -0.1882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055423  Sterimol/B1: 3.36039  Sterimol/B2: 4.06054  Sterimol/B3: 4.64104
  Sterimol/B4: 5.08705  Sterimol/L: 19.39 
 
 Surface and Volume Properties
  Accessible surface: 626.837  Positive charged surface: 507.731  Negative charged surface: 119.106  Volume: 331.625
  Hydrophobic surface: 505.011  Hydrophilic surface: 121.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01047244
CHEMDIV-ZINC06847201