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ASINEX-ZINC00841992

 MMsINC code: MMs00188269
Type: Neutral
Formula: C27H23NO4
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(OC)OC)c1ccccc1
InChI:   InChI=1/C27H23NO4/c1-31-26(32-2)27-19-14-8-6-12-17(19)21(18-13-7-9-15-20(18)27)22-23(27)25(30)28(24(22)29)16-10-4-3-5-11-16/h3-15,21-23,26H,1-2H3/t21-,22-,23+,27-/m0/s1

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Potential Energy
Epot(MMFF94)=151.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.484 g/mol  logS: -5.22332  SlogP: 3.8563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281307  Sterimol/B1: 2.24097  Sterimol/B2: 4.04047  Sterimol/B3: 5.83297
  Sterimol/B4: 8.77934  Sterimol/L: 15.6964 
 
 Surface and Volume Properties
  Accessible surface: 622.517  Positive charged surface: 399.32  Negative charged surface: 223.197  Volume: 400.375
  Hydrophobic surface: 570.371  Hydrophilic surface: 52.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.