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CHEMBRIDGE-ZINC01165687

 MMsINC code: MMs00677756
Type: Neutral
Formula: C22H19ClN4O3
SMILES:   Clc1ccc(cc1)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C22H19ClN4O3/c23-17-4-2-16(3-5-17)20(28)18-19(15-6-8-24-9-7-15)27(22(30)21(18)29)12-1-11-26-13-10-25-14-26/h2-10,13-14,19,29H,1,11-12H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.872 g/mol  logS: -3.83309  SlogP: 3.962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12365  Sterimol/B1: 3.41736  Sterimol/B2: 4.93788  Sterimol/B3: 5.33627
  Sterimol/B4: 5.93941  Sterimol/L: 17.9976 
 
 Surface and Volume Properties
  Accessible surface: 651.667  Positive charged surface: 401.673  Negative charged surface: 249.994  Volume: 382.75
  Hydrophobic surface: 498  Hydrophilic surface: 153.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00677758
CHEMBRIDGE-ZINC01165687


MMs00677759
CHEMBRIDGE-ZINC01165687


MMs00677757
CHEMBRIDGE-ZINC01165687