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NCID-ZINC05202585

 MMsINC code: MMs02448129
Type: Ionized
Formula: C28H47N3O+2
SMILES:   O=C(NCC(C(CC)C)(CC[NH+](CC)CC)c1c2c(ccc1)cccc2)C[NH+](CC)CC
InChI:   InChI=1/C28H45N3O/c1-7-23(6)28(19-20-30(8-2)9-3,22-29-27(32)21-31(10-4)11-5)26-18-14-16-24-15-12-13-17-25(24)26/h12-18,23H,7-11,19-22H2,1-6H3,(H,29,32)/p+2/t23-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.704 g/mol  logS: -6.34996  SlogP: 2.4794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256471  Sterimol/B1: 2.39689  Sterimol/B2: 6.41428  Sterimol/B3: 8.17385
  Sterimol/B4: 8.65708  Sterimol/L: 15.2831 
 
 Surface and Volume Properties
  Accessible surface: 791.111  Positive charged surface: 557.374  Negative charged surface: 225.825  Volume: 505.625
  Hydrophobic surface: 633.536  Hydrophilic surface: 157.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02448128
NCID-ZINC05202585