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COMGENEX-ZINC04717251

 MMsINC code: MMs01154820
Type: Neutral
Formula: C22H31ClN4O2
SMILES:   Clc1ccc(-n2nc(cc2NC(=O)CCCC(=O)NC(CC)C)C(C)(C)C)cc1
InChI:   InChI=1/C22H31ClN4O2/c1-6-15(2)24-20(28)8-7-9-21(29)25-19-14-18(22(3,4)5)26-27(19)17-12-10-16(23)11-13-17/h10-15H,6-9H2,1-5H3,(H,24,28)(H,25,29)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=92.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.969 g/mol  logS: -4.6995  SlogP: 4.8467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399109  Sterimol/B1: 2.06542  Sterimol/B2: 5.55434  Sterimol/B3: 6.51219
  Sterimol/B4: 8.25417  Sterimol/L: 18.8836 
 
 Surface and Volume Properties
  Accessible surface: 762.659  Positive charged surface: 466.129  Negative charged surface: 296.53  Volume: 414.5
  Hydrophobic surface: 599.482  Hydrophilic surface: 163.177
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.