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NCID-ZINC04707133

 MMsINC code: MMs02395296
Type: Neutral
Formula: C13H21N3O2
SMILES:   O=[N+]([O-])c1ccccc1NCCCN(CC)CC
InChI:   InChI=1/C13H21N3O2/c1-3-15(4-2)11-7-10-14-12-8-5-6-9-13(12)16(17)18/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -2.72565  SlogP: 2.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049462  Sterimol/B1: 2.31508  Sterimol/B2: 2.40554  Sterimol/B3: 4.56497
  Sterimol/B4: 6.85274  Sterimol/L: 15.1358 
 
 Surface and Volume Properties
  Accessible surface: 515.048  Positive charged surface: 327.566  Negative charged surface: 187.481  Volume: 257.75
  Hydrophobic surface: 386.423  Hydrophilic surface: 128.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02395297
NCID-ZINC04707133