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NCID-ZINC01667014

 MMsINC code: MMs02303123
Type: Tautomer
Formula: C17H21N
SMILES:   N(C(Cc1ccccc1)c1ccccc1)C(C)C
InChI:   InChI=1/C17H21N/c1-14(2)18-17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -3.60917  SlogP: 4.06387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186479  Sterimol/B1: 2.26865  Sterimol/B2: 3.37582  Sterimol/B3: 4.98751
  Sterimol/B4: 6.21378  Sterimol/L: 14.2452 
 
 Surface and Volume Properties
  Accessible surface: 496.059  Positive charged surface: 307.962  Negative charged surface: 188.097  Volume: 270.375
  Hydrophobic surface: 455.44  Hydrophilic surface: 40.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02303122
NCID-ZINC01667014