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CHEMBRIDGE-ZINC04746035

 MMsINC code: MMs00782734
Type: Neutral
Formula: C16H26N2
SMILES:   N1(CCN(CC1)C(CC)C)Cc1ccccc1C
InChI:   InChI=1/C16H26N2/c1-4-15(3)18-11-9-17(10-12-18)13-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7562 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: 0.135484  Sterimol/B1: 2.95807  Sterimol/B2: 3.04254  Sterimol/B3: 4.48408
  Sterimol/B4: 5.58964  Sterimol/L: 14.6397 
 
 Surface and Volume Properties
  Accessible surface: 507.495  Positive charged surface: 370.5  Negative charged surface: 136.995  Volume: 276.5
  Hydrophobic surface: 458.782  Hydrophilic surface: 48.713
 
 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


MMs00782735
CHEMBRIDGE-ZINC04746035