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IBS-ZINC04029379

 MMsINC code: MMs01875915
Type: Neutral
Formula: C24H25ClN4O
SMILES:   Clc1c(n(nc1C)Cc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C24H25ClN4O/c1-14-22(25)15(2)29(28-14)13-17-12-16(8-9-21(17)30-3)23-24-19(10-11-26-23)18-6-4-5-7-20(18)27-24/h4-9,12,23,26-27H,10-11,13H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.944 g/mol  logS: -5.02937  SlogP: 5.28851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122926  Sterimol/B1: 2.25745  Sterimol/B2: 3.09809  Sterimol/B3: 5.50192
  Sterimol/B4: 8.21708  Sterimol/L: 18.7789 
 
 Surface and Volume Properties
  Accessible surface: 687.013  Positive charged surface: 438.541  Negative charged surface: 242.813  Volume: 403
  Hydrophobic surface: 625.012  Hydrophilic surface: 62.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01875916
IBS-ZINC04029379