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ASINEX-ZINC00783153

 MMsINC code: MMs00162117
Type: Neutral
Formula: C27H28N2O2
SMILES:   O=C1CC(CC(=O)C1=Cc1cn(nc1-c1ccc(cc1)C(C)C)-c1ccccc1)(C)C
InChI:   InChI=1/C27H28N2O2/c1-18(2)19-10-12-20(13-11-19)26-21(17-29(28-26)22-8-6-5-7-9-22)14-23-24(30)15-27(3,4)16-25(23)31/h5-14,17-18H,15-16H2,1-4H3

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Potential Energy
Epot(MMFF94)=134.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -7.73489  SlogP: 6.0043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465394  Sterimol/B1: 2.20389  Sterimol/B2: 4.68584  Sterimol/B3: 5.49934
  Sterimol/B4: 9.16004  Sterimol/L: 17.3047 
 
 Surface and Volume Properties
  Accessible surface: 720.976  Positive charged surface: 407.141  Negative charged surface: 313.835  Volume: 419.25
  Hydrophobic surface: 568.554  Hydrophilic surface: 152.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.