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CHEMBRIDGE-ZINC03683611

 MMsINC code: MMs00754399
Type: Tautomer
Formula: C16H26N2
SMILES:   N(Cc1ccccc1)(CC)C1CCN(CC1)CC
InChI:   InChI=1/C16H26N2/c1-3-17-12-10-16(11-13-17)18(4-2)14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.36102  SlogP: 3.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131339  Sterimol/B1: 3.26492  Sterimol/B2: 3.97489  Sterimol/B3: 4.87413
  Sterimol/B4: 5.47792  Sterimol/L: 14.2126 
 
 Surface and Volume Properties
  Accessible surface: 493.801  Positive charged surface: 368.037  Negative charged surface: 125.763  Volume: 277
  Hydrophobic surface: 440.176  Hydrophilic surface: 53.625
 
 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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Parent related molecule:


MMs00754398
CHEMBRIDGE-ZINC03683611