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PUBCHEM-ZINC02006647

 MMsINC code: MMs02846632
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1ccc2c(n(c3cc(OC)ccc23)CCN(CC)CC)c1C
InChI:   InChI=1/C21H28N2O2/c1-6-22(7-2)12-13-23-19-14-16(24-4)8-9-17(19)18-10-11-20(25-5)15(3)21(18)23/h8-11,14H,6-7,12-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.22901  SlogP: 4.72832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822956  Sterimol/B1: 2.32215  Sterimol/B2: 4.10817  Sterimol/B3: 4.64838
  Sterimol/B4: 10.2447  Sterimol/L: 14.527 
 
 Surface and Volume Properties
  Accessible surface: 612.212  Positive charged surface: 456.347  Negative charged surface: 145.17  Volume: 358.75
  Hydrophobic surface: 556.955  Hydrophilic surface: 55.257
 
 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


MMs02846633
PUBCHEM-ZINC02006647