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CHEMBRIDGE-ZINC05018822

 MMsINC code: MMs00827562
Type: Neutral
Formula: C14H22N4O4
SMILES:   O1CCN(CC1)c1cc(NCCNCCO)ccc1[N+](=O)[O-]
InChI:   InChI=1/C14H22N4O4/c19-8-5-15-3-4-16-12-1-2-13(18(20)21)14(11-12)17-6-9-22-10-7-17/h1-2,11,15-16,19H,3-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -1.75486  SlogP: 0.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043522  Sterimol/B1: 3.51706  Sterimol/B2: 3.63596  Sterimol/B3: 4.00728
  Sterimol/B4: 5.8042  Sterimol/L: 17.1389 
 
 Surface and Volume Properties
  Accessible surface: 573.348  Positive charged surface: 435.518  Negative charged surface: 137.83  Volume: 291.875
  Hydrophobic surface: 393.871  Hydrophilic surface: 179.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00827563
CHEMBRIDGE-ZINC05018822