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COMGENEX-ZINC04802169

 MMsINC code: MMs01162957
Type: Neutral
Formula: C21H32N2O
SMILES:   OC(CN(Cc1n(ccc1)Cc1ccccc1C)CCC(C)C)C
InChI:   InChI=1/C21H32N2O/c1-17(2)11-13-22(14-19(4)24)16-21-10-7-12-23(21)15-20-9-6-5-8-18(20)3/h5-10,12,17,19,24H,11,13-16H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.5 g/mol  logS: -3.67239  SlogP: 4.60652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191768  Sterimol/B1: 2.18299  Sterimol/B2: 5.06014  Sterimol/B3: 5.62712
  Sterimol/B4: 8.06421  Sterimol/L: 13.3588 
 
 Surface and Volume Properties
  Accessible surface: 577.449  Positive charged surface: 395.396  Negative charged surface: 182.053  Volume: 363.75
  Hydrophobic surface: 477.415  Hydrophilic surface: 100.034
 
 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


MMs01162958
COMGENEX-ZINC04802169