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CHEMBRIDGE-ZINC04046635

 MMsINC code: MMs00760754
Type: Neutral
Formula: C17H25N5O4
SMILES:   O1CCN(CC1)c1cc(NC(=O)CN2CCN(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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.418 g/mol  logS: -2.54071  SlogP: 0.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421194  Sterimol/B1: 2.73751  Sterimol/B2: 2.82018  Sterimol/B3: 3.75986
  Sterimol/B4: 9.39355  Sterimol/L: 16.7134 
 
 Surface and Volume Properties
  Accessible surface: 615.401  Positive charged surface: 478.047  Negative charged surface: 137.353  Volume: 336.75
  Hydrophobic surface: 483.252  Hydrophilic surface: 132.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00760755
CHEMBRIDGE-ZINC04046635