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NCID-ZINC04683117

 MMsINC code: MMs02392769
Type: Neutral
Formula: C21H27NO2
SMILES:   O1CC(N(CC(OCc2ccccc2)c2ccccc2)C(C1)C)C
InChI:   InChI=1/C21H27NO2/c1-17-14-23-15-18(2)22(17)13-21(20-11-7-4-8-12-20)24-16-19-9-5-3-6-10-19/h3-12,17-18,21H,13-16H2,1-2H3/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.11277  SlogP: 4.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21861  Sterimol/B1: 2.51772  Sterimol/B2: 3.28643  Sterimol/B3: 5.48198
  Sterimol/B4: 8.74386  Sterimol/L: 13.8417 
 
 Surface and Volume Properties
  Accessible surface: 574.955  Positive charged surface: 380.33  Negative charged surface: 194.625  Volume: 345.125
  Hydrophobic surface: 525.816  Hydrophilic surface: 49.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02392770
NCID-ZINC04683117