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IBS-ZINC04029378

 MMsINC code: MMs01875913
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.541 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: 0.133376  Sterimol/B1: 1.97268  Sterimol/B2: 3.14997  Sterimol/B3: 5.42399
  Sterimol/B4: 9.30615  Sterimol/L: 15.261 
 
 Surface and Volume Properties
  Accessible surface: 676.324  Positive charged surface: 437.427  Negative charged surface: 233.202  Volume: 404.25
  Hydrophobic surface: 617.978  Hydrophilic surface: 58.346
 
 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


MMs01875914
IBS-ZINC04029378