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MDPI-ZINC03846047

 MMsINC code: MMs02179499
Type: Tautomer
Formula: C18H23N
SMILES:   N(CC(C)c1ccccc1)CC(C)c1ccccc1
InChI:   InChI=1/C18H23N/c1-15(17-9-5-3-6-10-17)13-19-14-16(2)18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -3.41976  SlogP: 4.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917701  Sterimol/B1: 2.12553  Sterimol/B2: 2.37099  Sterimol/B3: 4.99924
  Sterimol/B4: 5.79213  Sterimol/L: 16.6801 
 
 Surface and Volume Properties
  Accessible surface: 545.682  Positive charged surface: 346.331  Negative charged surface: 199.352  Volume: 286.5
  Hydrophobic surface: 501.666  Hydrophilic surface: 44.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02179498
MDPI-ZINC03846047