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PUBCHEM-ZINC03628710

 MMsINC code: MMs03026753
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C1N(CCCCN(CC)CC)C(=O)CC12CCCc1c2cccc1
InChI:   InChI=1/C21H30N2O2/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -3.82384  SlogP: 3.14157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984403  Sterimol/B1: 3.70023  Sterimol/B2: 3.83649  Sterimol/B3: 5.2038
  Sterimol/B4: 5.94894  Sterimol/L: 16.7069 
 
 Surface and Volume Properties
  Accessible surface: 633.243  Positive charged surface: 443.565  Negative charged surface: 189.678  Volume: 357.25
  Hydrophobic surface: 531.857  Hydrophilic surface: 101.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03026754
PUBCHEM-ZINC03628710