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COMGENEX-ZINC00745221

 MMsINC code: MMs01126956
Type: Neutral
Formula: C23H26ClN3O
SMILES:   ClC(C(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1C)C)c1ccccc1
InChI:   InChI=1/C23H26ClN3O/c1-15-11-12-18(16(2)13-15)27-20(14-19(26-27)23(3,4)5)25-22(28)21(24)17-9-7-6-8-10-17/h6-14,21H,1-5H3,(H,25,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=139.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.934 g/mol  logS: -6.13841  SlogP: 5.80074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135842  Sterimol/B1: 2.21701  Sterimol/B2: 4.46562  Sterimol/B3: 4.87195
  Sterimol/B4: 11.8503  Sterimol/L: 15.4542 
 
 Surface and Volume Properties
  Accessible surface: 697.419  Positive charged surface: 379.928  Negative charged surface: 317.491  Volume: 396.25
  Hydrophobic surface: 563.34  Hydrophilic surface: 134.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.