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ASINEX-ZINC00921405

 MMsINC code: MMs00221333
Type: Neutral
Formula: C30H36N4O3
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)CCc1cc(ccc1)C)C(=O)NC1CCCCC
1
InChI:   InChI=1/C30H36N4O3/c1-3-37-26-14-12-24(13-15-26)28(29(35)33-25-10-5-4-6-11-25)34(30(36)27-21-31-17-18-32-27)19-16-23-9-7-8-22(2)20-23/h7-9,12-15,17-18,20-21,25,28H,3-6,10-11,16,19H2,1-2H3,(H,33,35)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.643 g/mol  logS: -5.15415  SlogP: 5.15429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339153  Sterimol/B1: 2.2484  Sterimol/B2: 7.47801  Sterimol/B3: 7.58006
  Sterimol/B4: 9.96472  Sterimol/L: 15.9299 
 
 Surface and Volume Properties
  Accessible surface: 812.891  Positive charged surface: 589.608  Negative charged surface: 223.283  Volume: 497.125
  Hydrophobic surface: 724.148  Hydrophilic surface: 88.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.