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CHEMBRIDGE-ZINC02223323

 MMsINC code: MMs00704795
Type: Ionized
Formula: C17H27N6O4+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC)C[NH+]1CCN(CC1)C(OCC)=O)C
InChI:   InChI=1/C17H26N6O4/c1-5-23-12(11-21-7-9-22(10-8-21)17(26)27-6-2)18-14-13(23)15(24)20(4)16(25)19(14)3/h5-11H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.441 g/mol  logS: -1.31387  SlogP: -0.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571005  Sterimol/B1: 2.52099  Sterimol/B2: 3.56206  Sterimol/B3: 4.09857
  Sterimol/B4: 9.08457  Sterimol/L: 19.3278 
 
 Surface and Volume Properties
  Accessible surface: 653.188  Positive charged surface: 538.606  Negative charged surface: 114.582  Volume: 359.625
  Hydrophobic surface: 478.311  Hydrophilic surface: 174.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00704794
CHEMBRIDGE-ZINC02223323