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PUBCHEM-ZINC02029475

 MMsINC code: MMs02858581
Type: Neutral
Formula: C12H17N
SMILES:   N1(CC(C1)c1ccccc1)C(C)C
InChI:   InChI=1/C12H17N/c1-10(2)13-8-12(9-13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -1.99562  SlogP: 2.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12926  Sterimol/B1: 2.63821  Sterimol/B2: 3.74319  Sterimol/B3: 4.13631
  Sterimol/B4: 4.72258  Sterimol/L: 12.3045 
 
 Surface and Volume Properties
  Accessible surface: 401.884  Positive charged surface: 211.142  Negative charged surface: 124.449  Volume: 200.75
  Hydrophobic surface: 342.336  Hydrophilic surface: 59.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02858582
PUBCHEM-ZINC02029475