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COMGENEX-ZINC00732640

 MMsINC code: MMs01125363
Type: Neutral
Formula: C23H33ClN4O2
SMILES:   ClC(C(=O)N(CCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1cccc(C)c1C)C
InChI:   InChI=1/C23H33ClN4O2/c1-8-12-27(22(30)17(4)24)14-21(29)25-20-13-19(23(5,6)7)26-28(20)18-11-9-10-15(2)16(18)3/h9-11,13,17H,8,12,14H2,1-7H3,(H,25,29)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=167.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.996 g/mol  logS: -5.29328  SlogP: 5.01094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191182  Sterimol/B1: 2.22408  Sterimol/B2: 6.54147  Sterimol/B3: 6.83682
  Sterimol/B4: 8.36426  Sterimol/L: 15.2909 
 
 Surface and Volume Properties
  Accessible surface: 728.408  Positive charged surface: 454.986  Negative charged surface: 273.422  Volume: 431.375
  Hydrophobic surface: 543.637  Hydrophilic surface: 184.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.