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ASINEX-ZINC04196364

 MMsINC code: MMs00317281
Type: Neutral
Formula: C23H24N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)Nc1cn(nc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H24N4O2/c28-22(20-9-21(29-26-20)18-4-2-1-3-5-18)25-19-13-24-27(14-19)23-10-15-6-16(11-23)8-17(7-15)12-23/h1-5,9,13-17H,6-8,10-12H2,(H,25,28)/t15-,16+,17-,23-

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Potential Energy
Epot(MMFF94)=100.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.70585  SlogP: 5.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249452  Sterimol/B1: 3.86969  Sterimol/B2: 3.87188  Sterimol/B3: 3.88859
  Sterimol/B4: 4.0801  Sterimol/L: 21.5532 
 
 Surface and Volume Properties
  Accessible surface: 653.658  Positive charged surface: 430.912  Negative charged surface: 222.746  Volume: 370.25
  Hydrophobic surface: 554.625  Hydrophilic surface: 99.033
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.