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PUBCHEM-ZINC00278083

 MMsINC code: MMs02649333
Type: Neutral
Formula: C15H24N2
SMILES:   N1(CCN(CC1)C)CCC(C)c1ccccc1
InChI:   InChI=1/C15H24N2/c1-14(15-6-4-3-5-7-15)8-9-17-12-10-16(2)11-13-17/h3-7,14H,8-13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -2.08152  SlogP: 2.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792913  Sterimol/B1: 2.14066  Sterimol/B2: 3.51723  Sterimol/B3: 4.04862
  Sterimol/B4: 6.13186  Sterimol/L: 15.5786 
 
 Surface and Volume Properties
  Accessible surface: 505.965  Positive charged surface: 399.127  Negative charged surface: 106.838  Volume: 263.875
  Hydrophobic surface: 482.678  Hydrophilic surface: 23.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02649334
PUBCHEM-ZINC00278083