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PUBCHEM-ZINC05318784

 MMsINC code: MMs03239126
Type: Neutral
Formula: C16H22N4O3
SMILES:   O=C1N(c2cc(N3CCCCC3)c([N+](=O)[O-])cc2N1CC)CC
InChI:   InChI=1/C16H22N4O3/c1-3-18-13-10-12(17-8-6-5-7-9-17)15(20(22)23)11-14(13)19(4-2)16(18)21/h10-11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -3.52078  SlogP: 3.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947949  Sterimol/B1: 2.52769  Sterimol/B2: 2.85155  Sterimol/B3: 4.52394
  Sterimol/B4: 9.63773  Sterimol/L: 14.5766 
 
 Surface and Volume Properties
  Accessible surface: 546.455  Positive charged surface: 378.194  Negative charged surface: 168.261  Volume: 303.875
  Hydrophobic surface: 393.927  Hydrophilic surface: 152.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.