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IBS-ZINC02219736

 MMsINC code: MMs01806786
Type: Ionized
Formula: C19H23N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)C[NH+]1CCc2c(C1)cccc2)C
InChI:   InChI=1/C19H22N6O3/c1-22-17-16(18(27)23(2)19(22)28)25(10-14(20)26)15(21-17)11-24-8-7-12-5-3-4-6-13(12)9-24/h3-6H,7-11H2,1-2H3,(H2,20,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.432 g/mol  logS: -2.59754  SlogP: -0.04943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173278  Sterimol/B1: 2.14878  Sterimol/B2: 3.18296  Sterimol/B3: 5.33668
  Sterimol/B4: 8.07249  Sterimol/L: 15.9602 
 
 Surface and Volume Properties
  Accessible surface: 609.753  Positive charged surface: 468.395  Negative charged surface: 141.358  Volume: 356.625
  Hydrophobic surface: 448.158  Hydrophilic surface: 161.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01806785
IBS-ZINC02219736