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PUBCHEM-ZINC05973430

 MMsINC code: MMs03468971
Type: Neutral
Formula: C21H31NO2
SMILES:   O(C)c1ccc2c(cccc2)c1C(O)CN(CCCC)CCCC
InChI:   InChI=1/C21H31NO2/c1-4-6-14-22(15-7-5-2)16-19(23)21-18-11-9-8-10-17(18)12-13-20(21)24-3/h8-13,19,23H,4-7,14-16H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -5.07045  SlogP: 4.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683902  Sterimol/B1: 2.1516  Sterimol/B2: 2.51788  Sterimol/B3: 4.90701
  Sterimol/B4: 10.6575  Sterimol/L: 16.2496 
 
 Surface and Volume Properties
  Accessible surface: 635.527  Positive charged surface: 448.867  Negative charged surface: 176.968  Volume: 357.375
  Hydrophobic surface: 556.134  Hydrophilic surface: 79.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03468972
PUBCHEM-ZINC05973430