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ASINEX-ZINC03093079

 MMsINC code: MMs00285707
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C(NC(CCCN(CC)CC)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H25N3O3/c1-4-18(5-2)12-6-7-13(3)17-16(20)14-8-10-15(11-9-14)19(21)22/h8-11,13H,4-7,12H2,1-3H3,(H,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -3.6043  SlogP: 2.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672872  Sterimol/B1: 3.17709  Sterimol/B2: 3.86873  Sterimol/B3: 5.5497
  Sterimol/B4: 6.09271  Sterimol/L: 17.3734 
 
 Surface and Volume Properties
  Accessible surface: 596.987  Positive charged surface: 363.762  Negative charged surface: 233.224  Volume: 311.875
  Hydrophobic surface: 417.32  Hydrophilic surface: 179.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00285708
ASINEX-ZINC03093079