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CHEMBRIDGE-ZINC04046635

 MMsINC code: MMs00760755
Type: Ionized
Formula: C17H26N5O4+
SMILES:   O1CCN(CC1)c1cc(NC(=O)CN2CC[NH+](CC2)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H25N5O4/c1-19-4-6-20(7-5-19)13-17(23)18-15-12-14(2-3-16(15)22(24)25)21-8-10-26-11-9-21/h2-3,12H,4-11,13H2,1H3,(H,18,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -2.51632  SlogP: -0.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071503  Sterimol/B1: 2.54383  Sterimol/B2: 3.99969  Sterimol/B3: 5.50358
  Sterimol/B4: 8.42328  Sterimol/L: 17.7144 
 
 Surface and Volume Properties
  Accessible surface: 630.003  Positive charged surface: 486.564  Negative charged surface: 143.439  Volume: 346
  Hydrophobic surface: 453.747  Hydrophilic surface: 176.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00760754
CHEMBRIDGE-ZINC04046635