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ASINEX-ZINC00921399

 MMsINC code: MMs00221327
Type: Neutral
Formula: C29H34N4O4
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccc(OC)cc1)C(=O)NC1CCCCC
1
InChI:   InChI=1/C29H34N4O4/c1-3-37-25-15-11-22(12-16-25)27(28(34)32-23-7-5-4-6-8-23)33(29(35)26-19-30-17-18-31-26)20-21-9-13-24(36-2)14-10-21/h9-19,23,27H,3-8,20H2,1-2H3,(H,32,34)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=221.477 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: 0.397776  Sterimol/B1: 2.11505  Sterimol/B2: 3.52089  Sterimol/B3: 8.51175
  Sterimol/B4: 11.1638  Sterimol/L: 14.848 
 
 Surface and Volume Properties
  Accessible surface: 761.885  Positive charged surface: 574.765  Negative charged surface: 187.12  Volume: 486.125
  Hydrophobic surface: 646.98  Hydrophilic surface: 114.905
 
 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.