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PUBCHEM-ZINC05601350

 MMsINC code: MMs03320735
Type: Neutral
Formula: C12H17N
SMILES:   NC(Cc1ccccc1)CC(C)=C
InChI:   InChI=1/C12H17N/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,12H,1,8-9,13H2,2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.13327  SlogP: 2.52257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101107  Sterimol/B1: 2.26368  Sterimol/B2: 2.58157  Sterimol/B3: 4.05945
  Sterimol/B4: 4.85626  Sterimol/L: 12.6437 
 
 Surface and Volume Properties
  Accessible surface: 411.3  Positive charged surface: 258.068  Negative charged surface: 153.231  Volume: 204.625
  Hydrophobic surface: 343.07  Hydrophilic surface: 68.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03320736
PUBCHEM-ZINC05601350