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CHEMDIV-ZINC02466542

 MMsINC code: MMs00878400
Type: Neutral
Formula: C24H18ClFN2O2
SMILES:   Clc1cc(NC(=O)C2C3N(CCc4c3cccc4)C(=O)c3c2cccc3)ccc1F
InChI:   InChI=1/C24H18ClFN2O2/c25-19-13-15(9-10-20(19)26)27-23(29)21-17-7-3-4-8-18(17)24(30)28-12-11-14-5-1-2-6-16(14)22(21)28/h1-10,13,21-22H,11-12H2,(H,27,29)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.871 g/mol  logS: -6.46092  SlogP: 5.05007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151123  Sterimol/B1: 2.39958  Sterimol/B2: 4.02082  Sterimol/B3: 5.02724
  Sterimol/B4: 10.1855  Sterimol/L: 14.183 
 
 Surface and Volume Properties
  Accessible surface: 599.418  Positive charged surface: 312.512  Negative charged surface: 286.906  Volume: 367.125
  Hydrophobic surface: 549.148  Hydrophilic surface: 50.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.