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CHEMBLOCK-ZINC04726520

 MMsINC code: MMs00574122
Type: Ionized
Formula: C18H30N3O3+
SMILES:   O=C1N(CC)C(=O)CC1[NH+]1CCC(CC1)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C18H29N3O3/c1-3-21-16(22)12-15(18(21)24)19-10-6-14(7-11-19)17(23)20-8-4-13(2)5-9-20/h13-15H,3-12H2,1-2H3/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -1.92071  SlogP: -0.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940751  Sterimol/B1: 2.31948  Sterimol/B2: 2.78881  Sterimol/B3: 5.11713
  Sterimol/B4: 5.94332  Sterimol/L: 17.5376 
 
 Surface and Volume Properties
  Accessible surface: 591.576  Positive charged surface: 451.285  Negative charged surface: 140.291  Volume: 343
  Hydrophobic surface: 440.915  Hydrophilic surface: 150.661
 
 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:


MMs00574121
CHEMBLOCK-ZINC04726520