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ENAMINE-ZINC02126655

 MMsINC code: MMs01248085
Type: Tautomer
Formula: C22H38N2
SMILES:   N(CCCNC(C)c1cc(cc2c1CCC2(C)C)C(C)(C)C)(C)C
InChI:   InChI=1/C22H38N2/c1-16(23-12-9-13-24(7)8)19-14-17(21(2,3)4)15-20-18(19)10-11-22(20,5)6/h14-16,23H,9-13H2,1-8H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.56 g/mol  logS: -5.96329  SlogP: 4.90567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819181  Sterimol/B1: 2.13234  Sterimol/B2: 3.67296  Sterimol/B3: 6.10359
  Sterimol/B4: 7.80675  Sterimol/L: 17.1812 
 
 Surface and Volume Properties
  Accessible surface: 668.997  Positive charged surface: 530.053  Negative charged surface: 138.944  Volume: 384
  Hydrophobic surface: 553.331  Hydrophilic surface: 115.666
 
 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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Parent related molecule:


MMs01248084
ENAMINE-ZINC02126655