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PUBCHEM-ZINC05817177

 MMsINC code: MMs03396332
Type: Neutral
Formula: C10H16N2
SMILES:   n1ccc(cc1)CNC(C)(C)C
InChI:   InChI=1/C10H16N2/c1-10(2,3)12-8-9-4-6-11-7-5-9/h4-7,12H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -0.84887  SlogP: 2.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130174  Sterimol/B1: 2.34911  Sterimol/B2: 2.5  Sterimol/B3: 4.15327
  Sterimol/B4: 4.89636  Sterimol/L: 11.6071 
 
 Surface and Volume Properties
  Accessible surface: 393.429  Positive charged surface: 286.203  Negative charged surface: 107.226  Volume: 186.125
  Hydrophobic surface: 304.167  Hydrophilic surface: 89.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03396333
PUBCHEM-ZINC05817177