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ANALYTICONDISCOVERY-ZINC04260892

MMsINC code: MMs00034861

Type: Ionized
Formula: C19H27N6O3+
SMILES:   O1C2C(OCC2n2nnc(c2)C[NH+](C)C)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C19H26N6O3/c1-24(2)9-14-10-25(23-22-14)16-12-28-17-15(11-27-18(16)17)21-19(26)20-8-13-6-4-3-5-7-13/h3-7,10,15-18H,8-9,11-12H2,1-2H3,(H2,20,21,26)/p+1/t15-,16-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=28.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.464 g/mol  logS: -1.59982  SlogP: -0.2424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0405768  Sterimol/B1: 2.61648  Sterimol/B2: 3.11256  Sterimol/B3: 4.28037
  Sterimol/B4: 7.85289  Sterimol/L: 20.5914 
 
 Surface and Volume Properties
  Accessible surface: 698.727  Positive charged surface: 517.241  Negative charged surface: 181.486  Volume: 374.625
  Hydrophobic surface: 500.266  Hydrophilic surface: 198.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs00034860
ANALYTICONDISCOVERY-ZINC04260892