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PUBCHEM-ZINC05434403

 MMsINC code: MMs03268876
Type: Neutral
Formula: C27H46NO2+
SMILES:   OC1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1[N+]1(CCCCC1)C)C)C
InChI:   InChI=1/C27H46NO2/c1-18(29)21-10-11-22-20-9-8-19-16-25(30)24(28(4)14-6-5-7-15-28)17-27(19,3)23(20)12-13-26(21,22)2/h19-25,30H,5-17H2,1-4H3/q+1/t19-,20+,21+,22-,23-,24-,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=612.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.67 g/mol  logS: -6.21039  SlogP: 5.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107163  Sterimol/B1: 2.04056  Sterimol/B2: 3.41605  Sterimol/B3: 4.41282
  Sterimol/B4: 8.0186  Sterimol/L: 15.7697 
 
 Surface and Volume Properties
  Accessible surface: 626.641  Positive charged surface: 483.881  Negative charged surface: 142.759  Volume: 428.5
  Hydrophobic surface: 525.293  Hydrophilic surface: 101.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.