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PUBCHEM-ZINC06269047

MMsINC code: MMs03649829

Type: Neutral
Formula: C17H17ClF3N3
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)c1ccncc1
InChI:   InChI=1/C17H17ClF3N3/c18-15-2-1-13(11-14(15)17(19,20)21)16(12-3-5-22-6-4-12)24-9-7-23-8-10-24/h1-6,11,16,23H,7-10H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.791 g/mol  logS: -3.47271  SlogP: 4.1554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220069  Sterimol/B1: 3.05962  Sterimol/B2: 4.7139  Sterimol/B3: 5.07361
  Sterimol/B4: 7.06544  Sterimol/L: 13.293 
 
 Surface and Volume Properties
  Accessible surface: 541.356  Positive charged surface: 326.038  Negative charged surface: 215.318  Volume: 304.875
  Hydrophobic surface: 399.283  Hydrophilic surface: 142.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03649830
PUBCHEM-ZINC06269047