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ENAMINE-ZINC02939301

 MMsINC code: MMs01288603
Type: Ionized
Formula: C18H19ClF3N4O+
SMILES:   Clc1ccc(NC(=O)C[NH+]2CCN(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.824 g/mol  logS: -4.17502  SlogP: 2.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423885  Sterimol/B1: 2.34515  Sterimol/B2: 3.29612  Sterimol/B3: 4.59906
  Sterimol/B4: 5.05263  Sterimol/L: 20.403 
 
 Surface and Volume Properties
  Accessible surface: 638.822  Positive charged surface: 363.108  Negative charged surface: 275.714  Volume: 345.625
  Hydrophobic surface: 460.2  Hydrophilic surface: 178.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01288602
ENAMINE-ZINC02939301