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NCID-ZINC01710685

 MMsINC code: MMs02337881
Type: Tautomer
Formula: C13H23N3
SMILES:   N(CCN(CC)CC)c1ccc(cc1N)C
InChI:   InChI=1/C13H23N3/c1-4-16(5-2)9-8-15-13-7-6-11(3)10-12(13)14/h6-7,10,15H,4-5,8-9,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -1.92845  SlogP: 2.33092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542101  Sterimol/B1: 2.36465  Sterimol/B2: 2.91179  Sterimol/B3: 4.75192
  Sterimol/B4: 6.0699  Sterimol/L: 14.6544 
 
 Surface and Volume Properties
  Accessible surface: 498.644  Positive charged surface: 367.681  Negative charged surface: 130.963  Volume: 249.25
  Hydrophobic surface: 388.483  Hydrophilic surface: 110.161
 
 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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Parent related molecule:


MMs02337880
NCID-ZINC01710685