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IBS-ZINC02095397

 MMsINC code: MMs01783429
Type: Ionized
Formula: C17H28N5O4+
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNCC[NH+]1CCN(CC1)C(=O)C(C)C
InChI:   InChI=1/C17H27N5O4/c1-12(2)14(23)22-9-7-21(8-10-22)6-5-18-11-13-15(24)19(3)17(26)20(4)16(13)25/h11-12,18H,5-10H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=40.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.442 g/mol  logS: -0.86473  SlogP: -2.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454508  Sterimol/B1: 3.48821  Sterimol/B2: 4.03333  Sterimol/B3: 4.74685
  Sterimol/B4: 5.07868  Sterimol/L: 20.0909 
 
 Surface and Volume Properties
  Accessible surface: 651.484  Positive charged surface: 510.409  Negative charged surface: 141.075  Volume: 355.25
  Hydrophobic surface: 455.982  Hydrophilic surface: 195.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01783428
IBS-ZINC02095397