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IFLAB-ZINC04941128

 MMsINC code: MMs02068373
Type: Neutral
Formula: C23H21ClN4O
SMILES:   Clc1c2c(ncc1C(=O)Nc1ccc(cc1)C(C)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C23H21ClN4O/c1-14(2)16-9-11-17(12-10-16)26-23(29)19-13-25-22-20(21(19)24)15(3)27-28(22)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.901 g/mol  logS: -7.88642  SlogP: 5.75802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02035  Sterimol/B1: 1.969  Sterimol/B2: 2.92949  Sterimol/B3: 3.85929
  Sterimol/B4: 9.33109  Sterimol/L: 20.666 
 
 Surface and Volume Properties
  Accessible surface: 681.669  Positive charged surface: 399.982  Negative charged surface: 276.035  Volume: 384
  Hydrophobic surface: 597.754  Hydrophilic surface: 83.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.