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ASINEX-ZINC04134044

 MMsINC code: MMs00309538
Type: Neutral
Formula: C16H26N2
SMILES:   N1(CCN(CC1)C(CC)C)Cc1cc(ccc1)C
InChI:   InChI=1/C16H26N2/c1-4-15(3)18-10-8-17(9-11-18)13-16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5003 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: 0.113447  Sterimol/B1: 2.80224  Sterimol/B2: 3.59762  Sterimol/B3: 4.04996
  Sterimol/B4: 5.2578  Sterimol/L: 15.262 
 
 Surface and Volume Properties
  Accessible surface: 514.355  Positive charged surface: 385.017  Negative charged surface: 129.339  Volume: 281.5
  Hydrophobic surface: 467.434  Hydrophilic surface: 46.921
 
 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


MMs00309539
ASINEX-ZINC04134044