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ENAMINE-ZINC02939301

 MMsINC code: MMs01288602
Type: Neutral
Formula: C18H18ClF3N4O
SMILES:   Clc1ccc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1C(F)(F)F
InChI:   InChI=1/C18H18ClF3N4O/c19-15-5-4-13(11-14(15)18(20,21)22)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)=153.318 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: 0.0492551  Sterimol/B1: 2.5862  Sterimol/B2: 2.80237  Sterimol/B3: 4.61995
  Sterimol/B4: 6.36157  Sterimol/L: 19.4676 
 
 Surface and Volume Properties
  Accessible surface: 619.863  Positive charged surface: 357.591  Negative charged surface: 262.271  Volume: 336.5
  Hydrophobic surface: 466.003  Hydrophilic surface: 153.86
 
 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


MMs01288603
ENAMINE-ZINC02939301