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PUBCHEM-ZINC05760098

 MMsINC code: MMs03373627
Type: Neutral
Formula: C20H28N2O
SMILES:   O=C(N)C(CC(C)C)(CCN(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H28N2O/c1-15(2)14-20(19(21)23,12-13-22(3)4)18-11-7-9-16-8-5-6-10-17(16)18/h5-11,15H,12-14H2,1-4H3,(H2,21,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -5.298  SlogP: 3.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354029  Sterimol/B1: 2.18457  Sterimol/B2: 2.25129  Sterimol/B3: 7.31487
  Sterimol/B4: 8.24735  Sterimol/L: 13.3651 
 
 Surface and Volume Properties
  Accessible surface: 548.81  Positive charged surface: 393.314  Negative charged surface: 151.493  Volume: 327.375
  Hydrophobic surface: 445.898  Hydrophilic surface: 102.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03373628
PUBCHEM-ZINC05760098