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ENAMINE-ZINC02126655

 MMsINC code: MMs01248084
Type: Neutral
Formula: C22H40N2+2
SMILES:   [NH+](CCC[NH2+]C(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/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.576 g/mol  logS: -5.91451  SlogP: 2.46237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121818  Sterimol/B1: 2.17185  Sterimol/B2: 4.79802  Sterimol/B3: 6.87414
  Sterimol/B4: 7.20823  Sterimol/L: 16.9377 
 
 Surface and Volume Properties
  Accessible surface: 680.724  Positive charged surface: 565.41  Negative charged surface: 115.314  Volume: 397.25
  Hydrophobic surface: 511.413  Hydrophilic surface: 169.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01248085
ENAMINE-ZINC02126655