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PUBCHEM-ZINC03602045

 MMsINC code: MMs03019164
Type: Neutral
Formula: C12H15N
SMILES:   N1(C2CCc3c2c(CC1)ccc3)C
InChI:   InChI=1/C12H15N/c1-13-8-7-10-4-2-3-9-5-6-11(13)12(9)10/h2-4,11H,5-8H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -1.82584  SlogP: 2.25724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838995  Sterimol/B1: 2.44572  Sterimol/B2: 3.23539  Sterimol/B3: 4.26917
  Sterimol/B4: 4.72871  Sterimol/L: 10.9382 
 
 Surface and Volume Properties
  Accessible surface: 373.42  Positive charged surface: 284.433  Negative charged surface: 88.9869  Volume: 188.375
  Hydrophobic surface: 370.869  Hydrophilic surface: 2.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03019165
PUBCHEM-ZINC03602045