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ASINEX-ZINC00455051

 MMsINC code: MMs00135470
Type: Neutral
Formula: C16H26N2
SMILES:   N1(CCN(CC1)C(C)C)Cc1ccc(cc1)CC
InChI:   InChI=1/C16H26N2/c1-4-15-5-7-16(8-6-15)13-17-9-11-18(12-10-17)14(2)3/h5-8,14H,4,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.94662  SlogP: 3.04137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868193  Sterimol/B1: 3.2102  Sterimol/B2: 3.67107  Sterimol/B3: 3.69065
  Sterimol/B4: 5.16081  Sterimol/L: 16.0537 
 
 Surface and Volume Properties
  Accessible surface: 523.664  Positive charged surface: 391.674  Negative charged surface: 131.99  Volume: 279.25
  Hydrophobic surface: 451.218  Hydrophilic surface: 72.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00135471
ASINEX-ZINC00455051