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PUBCHEM-ZINC06293979

 MMsINC code: MMs03661566
Type: Neutral
Formula: C14H19N3
SMILES:   [nH]1ncc(CNC(C)(C)C)c1-c1ccccc1
InChI:   InChI=1/C14H19N3/c1-14(2,3)15-9-12-10-16-17-13(12)11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -2.93823  SlogP: 3.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121262  Sterimol/B1: 2.33849  Sterimol/B2: 3.44607  Sterimol/B3: 4.36809
  Sterimol/B4: 7.1849  Sterimol/L: 12.1546 
 
 Surface and Volume Properties
  Accessible surface: 454.772  Positive charged surface: 293.375  Negative charged surface: 161.397  Volume: 246
  Hydrophobic surface: 326.282  Hydrophilic surface: 128.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03661567
PUBCHEM-ZINC06293979