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ASINEX-ZINC04700774

 MMsINC code: MMs00361795
Type: Neutral
Formula: C16H23N3O3
SMILES:   O=C(N1CCN(CC1)Cc1cc([N+](=O)[O-])ccc1)CC(C)C
InChI:   InChI=1/C16H23N3O3/c1-13(2)10-16(20)18-8-6-17(7-9-18)12-14-4-3-5-15(11-14)19(21)22/h3-5,11,13H,6-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -3.50155  SlogP: 2.5515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737287  Sterimol/B1: 2.78042  Sterimol/B2: 3.58272  Sterimol/B3: 4.238
  Sterimol/B4: 6.44765  Sterimol/L: 16.9864 
 
 Surface and Volume Properties
  Accessible surface: 564.835  Positive charged surface: 369.337  Negative charged surface: 195.498  Volume: 299.25
  Hydrophobic surface: 411.487  Hydrophilic surface: 153.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00361796
ASINEX-ZINC04700774