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NIH-ZINC02939295

 MMsINC code: MMs02525064
Type: Neutral
Formula: C18H18ClF3N4O
SMILES:   Clc1ccc(cc1NC(=O)CN1CCN(CC1)c1ncccc1)C(F)(F)F
InChI:   InChI=1/C18H18ClF3N4O/c19-14-5-4-13(18(20,21)22)11-15(14)24-17(27)12-25-7-9-26(10-8-25)16-3-1-2-6-23-16/h1-6,11H,7-10,12H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.816 g/mol  logS: -4.19941  SlogP: 3.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331294  Sterimol/B1: 2.92227  Sterimol/B2: 3.12261  Sterimol/B3: 3.90175
  Sterimol/B4: 6.99502  Sterimol/L: 18.1148 
 
 Surface and Volume Properties
  Accessible surface: 624.186  Positive charged surface: 344.301  Negative charged surface: 279.885  Volume: 338
  Hydrophobic surface: 466.528  Hydrophilic surface: 157.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02525065
NIH-ZINC02939295