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CHEMBLOCK-ZINC04704145

 MMsINC code: MMs00571108
Type: Ionized
Formula: C16H26N3O3+
SMILES:   O=C1N(CC)C(=O)CC1[NH+]1CCC(CC1)C(=O)N1CCCC1
InChI:   InChI=1/C16H25N3O3/c1-2-19-14(20)11-13(16(19)22)17-9-5-12(6-10-17)15(21)18-7-3-4-8-18/h12-13H,2-11H2,1H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=19.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -1.20372  SlogP: -0.9489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501801  Sterimol/B1: 2.50719  Sterimol/B2: 3.5308  Sterimol/B3: 4.3633
  Sterimol/B4: 4.55058  Sterimol/L: 18.301 
 
 Surface and Volume Properties
  Accessible surface: 563.033  Positive charged surface: 433.704  Negative charged surface: 129.329  Volume: 306.5
  Hydrophobic surface: 430.423  Hydrophilic surface: 132.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00571107
CHEMBLOCK-ZINC04704145