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PUBCHEM-ZINC00602803

 MMsINC code: MMs02711525
Type: Ionized
Formula: C24H24ClFN5O2+
SMILES:   Clc1cc(Nc2c3cc(NC(=O)\C=C\C[NH+](C)C)c(OCC)cc3ncc2C#N)ccc1F
InChI:   InChI=1/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/p+1/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.94 g/mol  logS: -5.93294  SlogP: 3.68048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672101  Sterimol/B1: 2.53967  Sterimol/B2: 4.0456  Sterimol/B3: 4.95991
  Sterimol/B4: 13.3718  Sterimol/L: 18.4446 
 
 Surface and Volume Properties
  Accessible surface: 793.854  Positive charged surface: 510.531  Negative charged surface: 278.675  Volume: 437.375
  Hydrophobic surface: 563.14  Hydrophilic surface: 230.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02711524
PUBCHEM-ZINC00602803