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CHEMBRIDGE-ZINC02199709

 MMsINC code: MMs00704193
Type: Ionized
Formula: C19H31N6O4+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCC)C[NH+]1CCN(CC1)C(OCC)=O)C
InChI:   InChI=1/C19H30N6O4/c1-5-7-8-25-14(13-23-9-11-24(12-10-23)19(28)29-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h5-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.495 g/mol  logS: -2.03086  SlogP: 0.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498198  Sterimol/B1: 2.43063  Sterimol/B2: 2.99883  Sterimol/B3: 4.15438
  Sterimol/B4: 11.0111  Sterimol/L: 18.1198 
 
 Surface and Volume Properties
  Accessible surface: 715.691  Positive charged surface: 587.07  Negative charged surface: 128.621  Volume: 396.875
  Hydrophobic surface: 528.963  Hydrophilic surface: 186.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00704192
CHEMBRIDGE-ZINC02199709