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NCID-ZINC01662171

 MMsINC code: MMs02299018
Type: Neutral
Formula: C12H17N
SMILES:   N1CCC(CC1C)c1ccccc1
InChI:   InChI=1/C12H17N/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -1.941  SlogP: 2.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164215  Sterimol/B1: 2.27112  Sterimol/B2: 3.55757  Sterimol/B3: 3.83361
  Sterimol/B4: 5.79214  Sterimol/L: 12.3614 
 
 Surface and Volume Properties
  Accessible surface: 401.738  Positive charged surface: 285.805  Negative charged surface: 115.932  Volume: 196.5
  Hydrophobic surface: 355.857  Hydrophilic surface: 45.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02299019
NCID-ZINC01662171