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IBS-ZINC02329301

 MMsINC code: MMs01833940
Type: Neutral
Formula: C16H31N3O2
SMILES:   O(CC)C(=O)NCC(N(CC)CC)C#CCN(CC)CC
InChI:   InChI=1/C16H31N3O2/c1-6-18(7-2)13-11-12-15(19(8-3)9-4)14-17-16(20)21-10-5/h15H,6-10,13-14H2,1-5H3,(H,17,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.443 g/mol  logS: -2.2  SlogP: 1.78811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110353  Sterimol/B1: 2.27245  Sterimol/B2: 4.20221  Sterimol/B3: 5.02624
  Sterimol/B4: 8.37486  Sterimol/L: 17.6566 
 
 Surface and Volume Properties
  Accessible surface: 631.569  Positive charged surface: 483.665  Negative charged surface: 147.904  Volume: 330.375
  Hydrophobic surface: 458.265  Hydrophilic surface: 173.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01833941
IBS-ZINC02329301