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ENAMINE-ZINC04204826

 MMsINC code: MMs01533436
Type: Tautomer
Formula: C15H21ClFN
SMILES:   Clc1cccc(F)c1CNC1CCCC(C)C1C
InChI:   InChI=1/C15H21ClFN/c1-10-5-3-8-15(11(10)2)18-9-12-13(16)6-4-7-14(12)17/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3/t10-,11+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.791 g/mol  logS: -4.34278  SlogP: 4.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126677  Sterimol/B1: 2.38135  Sterimol/B2: 3.24902  Sterimol/B3: 5.32016
  Sterimol/B4: 5.39474  Sterimol/L: 14.1973 
 
 Surface and Volume Properties
  Accessible surface: 486.887  Positive charged surface: 289.059  Negative charged surface: 197.828  Volume: 266.75
  Hydrophobic surface: 440.045  Hydrophilic surface: 46.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01533435
ENAMINE-ZINC04204826