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NCID-ZINC05208752

 MMsINC code: MMs02449212
Type: Neutral
Formula: C26H48N+
SMILES:   [NH2+]1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C26H47N/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-17-27-24)23(20)14-16-25(21,22)4/h18-24,27H,6-17H2,1-5H3/p+1/t19-,20-,21-,22+,23-,24-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.677 g/mol  logS: -9.47238  SlogP: 6.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050279  Sterimol/B1: 3.15458  Sterimol/B2: 3.5381  Sterimol/B3: 4.27643
  Sterimol/B4: 4.99408  Sterimol/L: 21.0637 
 
 Surface and Volume Properties
  Accessible surface: 686.8  Positive charged surface: 566.897  Negative charged surface: 119.903  Volume: 436.875
  Hydrophobic surface: 571.402  Hydrophilic surface: 115.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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


MMs02449213
NCID-ZINC05208752