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IBS-ZINC02202111

 MMsINC code: MMs01800983
Type: Tautomer
Formula: C24H32N2
SMILES:   n1c2c(n(CC(CC)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C24H32N2/c1-6-18(4)16-26-23-10-8-7-9-22(23)25-24(26)19(5)21-13-11-20(12-14-21)15-17(2)3/h7-14,17-19H,6,15-16H2,1-5H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.534 g/mol  logS: -6.80066  SlogP: 6.69907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759682  Sterimol/B1: 2.40658  Sterimol/B2: 3.92645  Sterimol/B3: 3.96687
  Sterimol/B4: 10.4063  Sterimol/L: 17.2944 
 
 Surface and Volume Properties
  Accessible surface: 658.077  Positive charged surface: 434.908  Negative charged surface: 223.17  Volume: 389.625
  Hydrophobic surface: 551.419  Hydrophilic surface: 106.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01800982
IBS-ZINC02202111