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AURORAFEINCHEMIE-ZINC00251200

 MMsINC code: MMs00446336
Type: Tautomer
Formula: C15H16ClN
SMILES:   Clc1ccc(cc1)CNC(C)c1ccccc1
InChI:   InChI=1/C15H16ClN/c1-12(14-5-3-2-4-6-14)17-11-13-7-9-15(16)10-8-13/h2-10,12,17H,11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.753 g/mol  logS: -3.95478  SlogP: 4.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119058  Sterimol/B1: 2.16608  Sterimol/B2: 3.11228  Sterimol/B3: 3.96623
  Sterimol/B4: 6.19804  Sterimol/L: 15.1214 
 
 Surface and Volume Properties
  Accessible surface: 498.363  Positive charged surface: 255.052  Negative charged surface: 243.311  Volume: 252.625
  Hydrophobic surface: 465.76  Hydrophilic surface: 32.603
 
 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:


MMs00446335
AURORAFEINCHEMIE-ZINC00251200