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CHEMBLOCK-ZINC02192299

 MMsINC code: MMs00530335
Type: Neutral
Formula: C23H34N2O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCCC=2C(CCCC=2C)(C)C)cc1
InChI:   InChI=1/C23H34N2O/c1-16-7-6-12-23(3,4)21(16)11-14-24-13-10-19-17(2)25-22-9-8-18(26-5)15-20(19)22/h8-9,15,24-25H,6-7,10-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.538 g/mol  logS: -5.16871  SlogP: 5.53369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054798  Sterimol/B1: 2.08101  Sterimol/B2: 3.47585  Sterimol/B3: 3.89179
  Sterimol/B4: 9.99874  Sterimol/L: 17.6376 
 
 Surface and Volume Properties
  Accessible surface: 682.378  Positive charged surface: 498.231  Negative charged surface: 179.152  Volume: 387.875
  Hydrophobic surface: 592.938  Hydrophilic surface: 89.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00530336
CHEMBLOCK-ZINC02192299