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ANALYTICONDISCOVERY-ZINC05413152

 MMsINC code: MMs00036635
Type: Ionized
Formula: C18H23N4O2+
SMILES:   O1C2C(OCC2[NH2+]CC2CC2)C(n2nnc(c2)-c2ccccc2)C1
InChI:   InChI=1/C18H22N4O2/c1-2-4-13(5-3-1)14-9-22(21-20-14)16-11-24-17-15(10-23-18(16)17)19-8-12-6-7-12/h1-5,9,12,15-19H,6-8,10-11H2/p+1/t15-,16-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=80.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -2.58459  SlogP: 0.7213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595583  Sterimol/B1: 2.66391  Sterimol/B2: 3.42894  Sterimol/B3: 3.87196
  Sterimol/B4: 6.93952  Sterimol/L: 18.5209 
 
 Surface and Volume Properties
  Accessible surface: 605.844  Positive charged surface: 399.567  Negative charged surface: 206.277  Volume: 323.625
  Hydrophobic surface: 465.64  Hydrophilic surface: 140.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00036634
ANALYTICONDISCOVERY-ZINC05413152