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ASINEX-ZINC04858316

MMsINC code: MMs00386184

Type: Ionized
Formula: C20H22ClFN3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCC(n2c3c(nc2C)cc(F)cc3)CC1
InChI:   InChI=1/C20H21ClFN3/c1-14-23-19-12-17(22)6-7-20(19)25(14)18-8-10-24(11-9-18)13-15-2-4-16(21)5-3-15/h2-7,12,18H,8-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.868 g/mol  logS: -4.91393  SlogP: 3.91912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995131  Sterimol/B1: 1.98097  Sterimol/B2: 3.0607  Sterimol/B3: 4.97049
  Sterimol/B4: 8.41538  Sterimol/L: 16.8211 
 
 Surface and Volume Properties
  Accessible surface: 603.33  Positive charged surface: 344.851  Negative charged surface: 258.479  Volume: 343.625
  Hydrophobic surface: 561.034  Hydrophilic surface: 42.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00386182
ASINEX-ZINC04858316