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ASINEX-ZINC00921398

 MMsINC code: MMs00221326
Type: Neutral
Formula: C29H34N4O4
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1cc(OC)ccc1)C(=O)NC1CCCCC
1
InChI:   InChI=1/C29H34N4O4/c1-3-37-24-14-12-22(13-15-24)27(28(34)32-23-9-5-4-6-10-23)33(29(35)26-19-30-16-17-31-26)20-21-8-7-11-25(18-21)36-2/h7-8,11-19,23,27H,3-6,9-10,20H2,1-2H3,(H,32,34)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=227.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -4.66914  SlogP: 5.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182982  Sterimol/B1: 2.51758  Sterimol/B2: 4.3133  Sterimol/B3: 7.5348
  Sterimol/B4: 9.04498  Sterimol/L: 17.9671 
 
 Surface and Volume Properties
  Accessible surface: 769.79  Positive charged surface: 582.445  Negative charged surface: 187.346  Volume: 489.375
  Hydrophobic surface: 670.919  Hydrophilic surface: 98.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.