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PUBCHEM-ZINC05856554

 MMsINC code: MMs03419961
Type: Ionized
Formula: C19H29N6O3+
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)NCCC[NH+](C)C)c1n(cc(NC(=O)C)c1)C
InChI:   InChI=1/C19H28N6O3/c1-13(26)21-14-9-17(25(5)11-14)19(28)22-15-10-16(24(4)12-15)18(27)20-7-6-8-23(2)3/h9-12H,6-8H2,1-5H3,(H,20,27)(H,21,26)(H,22,28)/p+1

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Potential Energy
Epot(MMFF94)=-1.00537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.48 g/mol  logS: -0.76602  SlogP: 0.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189063  Sterimol/B1: 2.97753  Sterimol/B2: 4.06608  Sterimol/B3: 5.8855
  Sterimol/B4: 6.48648  Sterimol/L: 22.3431 
 
 Surface and Volume Properties
  Accessible surface: 734.017  Positive charged surface: 569.439  Negative charged surface: 164.578  Volume: 391.75
  Hydrophobic surface: 496.528  Hydrophilic surface: 237.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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MMs03419960
PUBCHEM-ZINC05856554