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PUBCHEM-ZINC06283747

 MMsINC code: MMs03659399
Type: Neutral
Formula: C15H21N
SMILES:   N1(CCCCC1\C=C\c1ccc(cc1)C)C
InChI:   InChI=1/C15H21N/c1-13-6-8-14(9-7-13)10-11-15-5-3-4-12-16(15)2/h6-11,15H,3-5,12H2,1-2H3/b11-10+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.99022  SlogP: 3.49252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800902  Sterimol/B1: 2.89805  Sterimol/B2: 3.53111  Sterimol/B3: 4.17384
  Sterimol/B4: 4.37585  Sterimol/L: 15.3579 
 
 Surface and Volume Properties
  Accessible surface: 481.749  Positive charged surface: 350.009  Negative charged surface: 131.74  Volume: 246.125
  Hydrophobic surface: 477.01  Hydrophilic surface: 4.739
 
 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


MMs03659400
PUBCHEM-ZINC06283747