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CHEMBRIDGE-ZINC04740957

 MMsINC code: MMs00782010
Type: Neutral
Formula: C13H20N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC(C)C
InChI:   InChI=1/C13H20N4O2/c1-10(2)15-12-9-11(3-4-13(12)17(18)19)16-7-5-14-6-8-16/h3-4,9-10,14-15H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -2.46918  SlogP: 1.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672283  Sterimol/B1: 2.10583  Sterimol/B2: 2.56848  Sterimol/B3: 4.50665
  Sterimol/B4: 7.83974  Sterimol/L: 13.3352 
 
 Surface and Volume Properties
  Accessible surface: 489.39  Positive charged surface: 332.433  Negative charged surface: 156.957  Volume: 254.25
  Hydrophobic surface: 328.306  Hydrophilic surface: 161.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00782011
CHEMBRIDGE-ZINC04740957