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PUBCHEM-ZINC06044583

 MMsINC code: MMs03511010
Type: Neutral
Formula: C18H19ClF3N3
SMILES:   Clc1ccc(cc1C(N1CCNCC1)c1ncc(cc1)C)C(F)(F)F
InChI:   InChI=1/C18H19ClF3N3/c1-12-2-5-16(24-11-12)17(25-8-6-23-7-9-25)14-10-13(18(20,21)22)3-4-15(14)19/h2-5,10-11,17,23H,6-9H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.818 g/mol  logS: -3.7861  SlogP: 4.46382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250128  Sterimol/B1: 3.43656  Sterimol/B2: 5.00211  Sterimol/B3: 6.20023
  Sterimol/B4: 6.71541  Sterimol/L: 13.2679 
 
 Surface and Volume Properties
  Accessible surface: 566.637  Positive charged surface: 324.136  Negative charged surface: 242.501  Volume: 321.875
  Hydrophobic surface: 435.355  Hydrophilic surface: 131.282
 
 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


MMs03511011
PUBCHEM-ZINC06044583