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MAYBRIDGE-ZINC04302731

 MMsINC code: MMs02164729
Type: Ionized
Formula: C21H22ClFN3O+
SMILES:   Clc1ccc(cc1)C1(O)CC[NH+](CC1)Cc1c[nH]nc1-c1ccc(F)cc1
InChI:   InChI=1/C21H21ClFN3O/c22-18-5-3-17(4-6-18)21(27)9-11-26(12-10-21)14-16-13-24-25-20(16)15-1-7-19(23)8-2-15/h1-8,13,27H,9-12,14H2,(H,24,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.878 g/mol  logS: -5.21017  SlogP: 3.5136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163191  Sterimol/B1: 2.92299  Sterimol/B2: 5.04177  Sterimol/B3: 5.17061
  Sterimol/B4: 6.60901  Sterimol/L: 16.0569 
 
 Surface and Volume Properties
  Accessible surface: 624.429  Positive charged surface: 354.23  Negative charged surface: 270.199  Volume: 362
  Hydrophobic surface: 503.584  Hydrophilic surface: 120.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02164728
MAYBRIDGE-ZINC04302731