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COMGENEX-ZINC04929022

 MMsINC code: MMs01170710
Type: Neutral
Formula: C23H33ClN4O2
SMILES:   Clc1ccc(-n2nc(cc2NC(=O)CN(C(=O)CC(C)(C)C)CC)C(C)(C)C)cc1
InChI:   InChI=1/C23H33ClN4O2/c1-8-27(21(30)14-22(2,3)4)15-20(29)25-19-13-18(23(5,6)7)26-28(19)17-11-9-16(24)10-12-17/h9-13H,8,14-15H2,1-7H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=138.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.996 g/mol  logS: -5.85371  SlogP: 5.0464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118805  Sterimol/B1: 2.52691  Sterimol/B2: 6.14118  Sterimol/B3: 7.06722
  Sterimol/B4: 8.21743  Sterimol/L: 16.9098 
 
 Surface and Volume Properties
  Accessible surface: 752.301  Positive charged surface: 455.726  Negative charged surface: 296.575  Volume: 432.125
  Hydrophobic surface: 589.444  Hydrophilic surface: 162.857
 
 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.