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NCID-ZINC01730842

 MMsINC code: MMs02353708
Type: Neutral
Formula: C21H30N2O2
SMILES:   O(CC)C(=O)NCC(CCCN(C)C)(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H30N2O2/c1-5-25-20(24)22-16-21(2,14-9-15-23(3)4)19-13-8-11-17-10-6-7-12-18(17)19/h6-8,10-13H,5,9,14-16H2,1-4H3,(H,22,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -4.25215  SlogP: 4.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170032  Sterimol/B1: 4.16131  Sterimol/B2: 4.28128  Sterimol/B3: 5.63728
  Sterimol/B4: 7.68916  Sterimol/L: 17.0448 
 
 Surface and Volume Properties
  Accessible surface: 646.092  Positive charged surface: 468.253  Negative charged surface: 172.069  Volume: 362
  Hydrophobic surface: 550.646  Hydrophilic surface: 95.446
 
 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


MMs02353709
NCID-ZINC01730842