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ASINEX-ZINC00294296

 MMsINC code: MMs00111621
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H26N2O2/c1-23-19-9-8-18(20(14-19)24-2)16-22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.17172  SlogP: 3.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103229  Sterimol/B1: 2.36189  Sterimol/B2: 3.72628  Sterimol/B3: 5.59168
  Sterimol/B4: 6.26486  Sterimol/L: 17.0358 
 
 Surface and Volume Properties
  Accessible surface: 606.63  Positive charged surface: 468.374  Negative charged surface: 138.255  Volume: 340.125
  Hydrophobic surface: 580.157  Hydrophilic surface: 26.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00111622
ASINEX-ZINC00294296