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ASINEX-ZINC04688599

 MMsINC code: MMs00359929
Type: Neutral
Formula: C22H30N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C22H30N2O4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)14-18-11-15-4-5-16(18)10-15/h4-5,12-13,15-16,18H,6-11,14H2,1-3H3/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.04612  SlogP: 2.6824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510809  Sterimol/B1: 2.55274  Sterimol/B2: 3.59129  Sterimol/B3: 3.74509
  Sterimol/B4: 8.38933  Sterimol/L: 18.885 
 
 Surface and Volume Properties
  Accessible surface: 670.787  Positive charged surface: 559.567  Negative charged surface: 111.219  Volume: 385.75
  Hydrophobic surface: 585.73  Hydrophilic surface: 85.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00359930
ASINEX-ZINC04688599