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PUBCHEM-ZINC04186597

 MMsINC code: MMs03097220
Type: Neutral
Formula: C28H26ClFN4O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)N1CCN(CC1)c1ccccc1F)-c1cc(C)c(cc1)C
InChI:   InChI=1/C28H26ClFN4O/c1-19-11-12-21(17-20(19)2)24-18-27(34(31-24)25-9-5-3-7-22(25)29)28(35)33-15-13-32(14-16-33)26-10-6-4-8-23(26)30/h3-12,17-18H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.994 g/mol  logS: -7.97473  SlogP: 5.91104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091556  Sterimol/B1: 2.23025  Sterimol/B2: 4.37744  Sterimol/B3: 4.67838
  Sterimol/B4: 12.4068  Sterimol/L: 18.4049 
 
 Surface and Volume Properties
  Accessible surface: 777.199  Positive charged surface: 440.41  Negative charged surface: 336.789  Volume: 458.125
  Hydrophobic surface: 736.059  Hydrophilic surface: 41.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.