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IBS-ZINC04822818

 MMsINC code: MMs01898887
Type: Tautomer
Formula: C20H28N2
SMILES:   [nH]1c2c(CCCC2(NC2CCCCC2)C)c2cc(ccc12)C
InChI:   InChI=1/C20H28N2/c1-14-10-11-18-17(13-14)16-9-6-12-20(2,19(16)21-18)22-15-7-4-3-5-8-15/h10-11,13,15,21-22H,3-9,12H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.458 g/mol  logS: -4.42788  SlogP: 5.26159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783095  Sterimol/B1: 3.41295  Sterimol/B2: 4.47992  Sterimol/B3: 4.54324
  Sterimol/B4: 5.47375  Sterimol/L: 17.048 
 
 Surface and Volume Properties
  Accessible surface: 558.066  Positive charged surface: 394.189  Negative charged surface: 158.219  Volume: 319.75
  Hydrophobic surface: 518.227  Hydrophilic surface: 39.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01898886
IBS-ZINC04822818