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ASINEX-ZINC00300658

 MMsINC code: MMs00113783
Type: Neutral
Formula: C16H26N2
SMILES:   N1(CCN(CC1)C(CC)C)Cc1ccc(cc1)C
InChI:   InChI=1/C16H26N2/c1-4-15(3)18-11-9-17(10-12-18)13-16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.63317  SlogP: 3.17752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106003  Sterimol/B1: 2.30926  Sterimol/B2: 3.57043  Sterimol/B3: 4.40244
  Sterimol/B4: 5.01851  Sterimol/L: 16.0097 
 
 Surface and Volume Properties
  Accessible surface: 522.708  Positive charged surface: 386.251  Negative charged surface: 136.457  Volume: 280.875
  Hydrophobic surface: 474.363  Hydrophilic surface: 48.345
 
 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


MMs00113784
ASINEX-ZINC00300658