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ASINEX-ZINC04703392

 MMsINC code: MMs00362013
Type: Neutral
Formula: C23H32N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C23H32N2O4/c1-5-29-20-8-6-18(7-9-20)16-24-10-12-25(13-11-24)17-19-14-21(26-2)23(28-4)22(15-19)27-3/h6-9,14-15H,5,10-13,16-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.59969  SlogP: 3.9617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738002  Sterimol/B1: 2.84338  Sterimol/B2: 3.80242  Sterimol/B3: 4.47924
  Sterimol/B4: 9.057  Sterimol/L: 18.8992 
 
 Surface and Volume Properties
  Accessible surface: 734.147  Positive charged surface: 609.822  Negative charged surface: 124.326  Volume: 407.875
  Hydrophobic surface: 669.609  Hydrophilic surface: 64.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00362014
ASINEX-ZINC04703392