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PUBCHEM-ZINC06268582

 MMsINC code: MMs03649396
Type: Neutral
Formula: C18H19ClF3N3
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)c1ncccc1C
InChI:   InChI=1/C18H19ClF3N3/c1-12-3-2-6-24-16(12)17(25-9-7-23-8-10-25)13-4-5-15(19)14(11-13)18(20,21)22/h2-6,11,17,23H,7-10H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.128 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: 0.289988  Sterimol/B1: 2.19781  Sterimol/B2: 3.72589  Sterimol/B3: 6.48228
  Sterimol/B4: 8.20603  Sterimol/L: 13.2196 
 
 Surface and Volume Properties
  Accessible surface: 565.967  Positive charged surface: 324.304  Negative charged surface: 241.663  Volume: 322.375
  Hydrophobic surface: 438.318  Hydrophilic surface: 127.649
 
 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


MMs03649397
PUBCHEM-ZINC06268582