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NCID-ZINC01593600

 MMsINC code: MMs02247980
Type: Neutral
Formula: C21H27NO2
SMILES:   O(C(OC)(c1ccccc1)c1ccccc1)CCN1CCCCC1
InChI:   InChI=1/C21H27NO2/c1-23-21(19-11-5-2-6-12-19,20-13-7-3-8-14-20)24-18-17-22-15-9-4-10-16-22/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.11962  SlogP: 4.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195578  Sterimol/B1: 2.56105  Sterimol/B2: 4.81157  Sterimol/B3: 6.57878
  Sterimol/B4: 6.66527  Sterimol/L: 13.7696 
 
 Surface and Volume Properties
  Accessible surface: 592.221  Positive charged surface: 428.796  Negative charged surface: 163.424  Volume: 343.875
  Hydrophobic surface: 589.73  Hydrophilic surface: 2.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02247981
NCID-ZINC01593600