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PUBCHEM-ZINC06025296

 MMsINC code: MMs03500306
Type: Neutral
Formula: C15H21N3
SMILES:   [nH]1ncc(CNC(C)(C)C)c1-c1ccc(cc1)C
InChI:   InChI=1/C15H21N3/c1-11-5-7-12(8-6-11)14-13(10-17-18-14)9-16-15(2,3)4/h5-8,10,16H,9H2,1-4H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -3.41215  SlogP: 3.53962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15365  Sterimol/B1: 2.34198  Sterimol/B2: 3.32484  Sterimol/B3: 3.93251
  Sterimol/B4: 8.24159  Sterimol/L: 12.6961 
 
 Surface and Volume Properties
  Accessible surface: 487.607  Positive charged surface: 329.065  Negative charged surface: 158.542  Volume: 263.625
  Hydrophobic surface: 366.864  Hydrophilic surface: 120.743
 
 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


MMs03500307
PUBCHEM-ZINC06025296