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ASINEX-ZINC04298695

 MMsINC code: MMs00323377
Type: Neutral
Formula: C16H26N2
SMILES:   N(C(C)c1ccccc1)C1CC(N(CC1C)C)C
InChI:   InChI=1/C16H26N2/c1-12-11-18(4)13(2)10-16(12)17-14(3)15-8-6-5-7-9-15/h5-9,12-14,16-17H,10-11H2,1-4H3/t12-,13-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.43184  SlogP: 3.1614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136793  Sterimol/B1: 2.32005  Sterimol/B2: 2.99603  Sterimol/B3: 4.85349
  Sterimol/B4: 6.46231  Sterimol/L: 14.6861 
 
 Surface and Volume Properties
  Accessible surface: 510.107  Positive charged surface: 370.667  Negative charged surface: 139.44  Volume: 281.5
  Hydrophobic surface: 449.537  Hydrophilic surface: 60.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00323378
ASINEX-ZINC04298695