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ASINEX-ZINC00140566

 MMsINC code: MMs00081619
Type: Neutral
Formula: C16H26N2
SMILES:   N1C(CC(NCc2ccccc2)CC1(C)C)(C)C
InChI:   InChI=1/C16H26N2/c1-15(2)10-14(11-16(3,4)18-15)17-12-13-8-6-5-7-9-13/h5-9,14,17-18H,10-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.75354  SlogP: 3.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110873  Sterimol/B1: 2.45471  Sterimol/B2: 2.83632  Sterimol/B3: 4.89214
  Sterimol/B4: 6.66716  Sterimol/L: 14.4976 
 
 Surface and Volume Properties
  Accessible surface: 520.186  Positive charged surface: 352.83  Negative charged surface: 167.356  Volume: 279
  Hydrophobic surface: 426.017  Hydrophilic surface: 94.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00081620
ASINEX-ZINC00140566