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VITASM-ZINC04723166

 MMsINC code: MMs03960432
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCCCN(C)C)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C14H19N3O/c1-17(2)9-5-8-15-14(18)13-10-11-6-3-4-7-12(11)16-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.07349  SlogP: 1.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179199  Sterimol/B1: 2.39707  Sterimol/B2: 2.71708  Sterimol/B3: 3.68919
  Sterimol/B4: 5.79371  Sterimol/L: 17.7184 
 
 Surface and Volume Properties
  Accessible surface: 513.333  Positive charged surface: 369.012  Negative charged surface: 138.621  Volume: 255.5
  Hydrophobic surface: 437.548  Hydrophilic surface: 75.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03960433
VITASM-ZINC04723166