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NCID-ZINC01748053

 MMsINC code: MMs02361363
Type: Tautomer
Formula: C16H19N
SMILES:   NC(C(Cc1ccccc1)c1ccccc1)C
InChI:   InChI=1/C16H19N/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13,16H,12,17H2,1H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.335 g/mol  logS: -3.14241  SlogP: 3.36007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153674  Sterimol/B1: 2.50193  Sterimol/B2: 2.53453  Sterimol/B3: 4.86109
  Sterimol/B4: 6.16072  Sterimol/L: 14.2345 
 
 Surface and Volume Properties
  Accessible surface: 458.243  Positive charged surface: 292.505  Negative charged surface: 165.738  Volume: 251.125
  Hydrophobic surface: 407.242  Hydrophilic surface: 51.001
 
 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:


MMs02361362
NCID-ZINC01748053