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PUBCHEM-ZINC05041806

 MMsINC code: MMs03191973
Type: Neutral
Formula: C21H30N2O
SMILES:   Oc1c(cc(cc1CN(C)C)C(C)(C)c1ccccc1)CN(C)C
InChI:   InChI=1/C21H30N2O/c1-21(2,18-10-8-7-9-11-18)19-12-16(14-22(3)4)20(24)17(13-19)15-23(5)6/h7-13,24H,14-15H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -3.91265  SlogP: 4.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233878  Sterimol/B1: 2.93055  Sterimol/B2: 3.18204  Sterimol/B3: 6.33707
  Sterimol/B4: 9.26138  Sterimol/L: 14.3116 
 
 Surface and Volume Properties
  Accessible surface: 609.4  Positive charged surface: 487.753  Negative charged surface: 121.647  Volume: 358
  Hydrophobic surface: 539.44  Hydrophilic surface: 69.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03191974
PUBCHEM-ZINC05041806