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IBS-ZINC02296381

 MMsINC code: MMs01826420
Type: Neutral
Formula: C17H23N4O2+
SMILES:   O(C(=O)C([n+]1c(nc(cc1NN)C)Cc1ccccc1)C)CC
InChI:   InChI=1/C17H22N4O2/c1-4-23-17(22)13(3)21-15(11-14-8-6-5-7-9-14)19-12(2)10-16(21)20-18/h5-10,13H,4,11,18H2,1-3H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=119.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -3.18016  SlogP: 1.77349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18304  Sterimol/B1: 3.28684  Sterimol/B2: 3.73245  Sterimol/B3: 4.79484
  Sterimol/B4: 7.62247  Sterimol/L: 14.9079 
 
 Surface and Volume Properties
  Accessible surface: 579.503  Positive charged surface: 388.194  Negative charged surface: 191.309  Volume: 312.25
  Hydrophobic surface: 441.134  Hydrophilic surface: 138.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.