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ASINEX-ZINC05019562

 MMsINC code: MMs00437796
Type: Neutral
Formula: C21H27NO3
SMILES:   O1CCCC1CNCc1cc(OC)c(OCCc2ccccc2)cc1
InChI:   InChI=1/C21H27NO3/c1-23-21-14-18(15-22-16-19-8-5-12-24-19)9-10-20(21)25-13-11-17-6-3-2-4-7-17/h2-4,6-7,9-10,14,19,22H,5,8,11-13,15-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -3.75053  SlogP: 3.85167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481789  Sterimol/B1: 2.32271  Sterimol/B2: 2.57676  Sterimol/B3: 4.9
  Sterimol/B4: 9.65657  Sterimol/L: 19.6436 
 
 Surface and Volume Properties
  Accessible surface: 686.906  Positive charged surface: 505.018  Negative charged surface: 181.887  Volume: 353.875
  Hydrophobic surface: 640.107  Hydrophilic surface: 46.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00437797
ASINEX-ZINC05019562