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IBS-ZINC02329301

 MMsINC code: MMs01833941
Type: Ionized
Formula: C16H33N3O2+2
SMILES:   O(CC)C(=O)NCC([NH+](CC)CC)C#CC[NH+](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)/p+2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.443233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.459 g/mol  logS: -2.15122  SlogP: -1.04609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998794  Sterimol/B1: 3.31629  Sterimol/B2: 4.62507  Sterimol/B3: 4.93284
  Sterimol/B4: 5.3896  Sterimol/L: 18.2402 
 
 Surface and Volume Properties
  Accessible surface: 616.944  Positive charged surface: 496.436  Negative charged surface: 120.508  Volume: 338.625
  Hydrophobic surface: 427.847  Hydrophilic surface: 189.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01833940
IBS-ZINC02329301