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NCID-ZINC01754387

 MMsINC code: MMs02363839
Type: Tautomer
Formula: C23H36N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N/NC(=O)CC1CCCCC1)C(C)(C)C
InChI:   InChI=1/C23H36N2O2/c1-22(2,3)18-12-17(13-19(21(18)27)23(4,5)6)15-24-25-20(26)14-16-10-8-7-9-11-16/h12-13,15-16,27H,7-11,14H2,1-6H3,(H,25,26)/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.553 g/mol  logS: -7.50375  SlogP: 5.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674669  Sterimol/B1: 3.16768  Sterimol/B2: 3.75848  Sterimol/B3: 4.12376
  Sterimol/B4: 7.53726  Sterimol/L: 18.2503 
 
 Surface and Volume Properties
  Accessible surface: 654.302  Positive charged surface: 474.052  Negative charged surface: 180.25  Volume: 398.375
  Hydrophobic surface: 481.728  Hydrophilic surface: 172.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02363838
NCID-ZINC01754387