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PUBCHEM-ZINC03740586

 MMsINC code: MMs03066382
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cccc2C(C)C)c1CCCCN
InChI:   InChI=1/C23H30N2O2/c1-15(2)17-9-7-10-19-18(8-5-6-13-24)22(25-23(17)19)16-11-12-20(26-3)21(14-16)27-4/h7,9-12,14-15,25H,5-6,8,13,24H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.49156  SlogP: 5.25687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14508  Sterimol/B1: 3.36398  Sterimol/B2: 5.27882  Sterimol/B3: 5.27977
  Sterimol/B4: 7.75962  Sterimol/L: 15.5252 
 
 Surface and Volume Properties
  Accessible surface: 695.091  Positive charged surface: 529.758  Negative charged surface: 160.212  Volume: 387
  Hydrophobic surface: 555.802  Hydrophilic surface: 139.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066383
PUBCHEM-ZINC03740586