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PUBCHEM-ZINC03653154

 MMsINC code: MMs03034719
Type: Neutral
Formula: C14H19N
SMILES:   N1(CCC(=CC1)c1ccccc1)C(C)C
InChI:   InChI=1/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.45692  SlogP: 3.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103896  Sterimol/B1: 2.19237  Sterimol/B2: 2.90834  Sterimol/B3: 4.346
  Sterimol/B4: 4.79966  Sterimol/L: 14.2033 
 
 Surface and Volume Properties
  Accessible surface: 448.401  Positive charged surface: 303.651  Negative charged surface: 144.75  Volume: 228.125
  Hydrophobic surface: 389.92  Hydrophilic surface: 58.481
 
 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


MMs03034720
PUBCHEM-ZINC03653154