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ASINEX-ZINC04133392

 MMsINC code: MMs00309059
Type: Neutral
Formula: C23H29N3O5
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCOc1c2)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H29N3O5/c27-22-16(9-15-10-20-21(31-14-30-20)11-19(15)25-22)12-26(13-18-7-4-8-29-18)23(28)24-17-5-2-1-3-6-17/h9-11,17-18H,1-8,12-14H2,(H,24,28)(H,25,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=44.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -4.25384  SlogP: 3.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742219  Sterimol/B1: 2.71396  Sterimol/B2: 4.63988  Sterimol/B3: 6.62356
  Sterimol/B4: 7.65584  Sterimol/L: 16.8513 
 
 Surface and Volume Properties
  Accessible surface: 699.282  Positive charged surface: 531.311  Negative charged surface: 167.971  Volume: 404.25
  Hydrophobic surface: 562.728  Hydrophilic surface: 136.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.