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NCID-ZINC01748032

 MMsINC code: MMs02361349
Type: Tautomer
Formula: C16H18ClN
SMILES:   Clc1ccc(cc1)CC(C(N)C)c1ccccc1
InChI:   InChI=1/C16H18ClN/c1-12(18)16(14-5-3-2-4-6-14)11-13-7-9-15(17)10-8-13/h2-10,12,16H,11,18H2,1H3/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.78 g/mol  logS: -3.8767  SlogP: 4.01347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159346  Sterimol/B1: 2.43069  Sterimol/B2: 3.70757  Sterimol/B3: 4.17892
  Sterimol/B4: 6.20489  Sterimol/L: 15.4281 
 
 Surface and Volume Properties
  Accessible surface: 486.812  Positive charged surface: 260.496  Negative charged surface: 226.317  Volume: 265.125
  Hydrophobic surface: 421.849  Hydrophilic surface: 64.963
 
 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:


MMs02361348
NCID-ZINC01748032