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CHEMDIV-ZINC06847216

 MMsINC code: MMs01047251
Type: Neutral
Formula: C17H28N4O3
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCCN1CCCCCC1
InChI:   InChI=1/C17H28N4O3/c22-15(18-7-11-19-8-3-1-2-4-9-19)12-20-13-16(23)21-10-5-6-14(21)17(20)24/h14H,1-13H2,(H,18,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=106.704 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: 0.0724673  Sterimol/B1: 2.62131  Sterimol/B2: 4.22628  Sterimol/B3: 4.37381
  Sterimol/B4: 6.33366  Sterimol/L: 17.6623 
 
 Surface and Volume Properties
  Accessible surface: 612.211  Positive charged surface: 490.517  Negative charged surface: 121.694  Volume: 330.25
  Hydrophobic surface: 494.011  Hydrophilic surface: 118.2
 
 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


MMs01047252
CHEMDIV-ZINC06847216