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IBS-ZINC05303164

 MMsINC code: MMs01937338
Type: Ionized
Formula: C24H43N2O2+
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)NCCC[NH+](CCC)CCC
InChI:   InChI=1/C24H42N2O2/c1-7-15-26(16-8-2)17-9-14-25-24(27)18-23(19(3)4)21-10-12-22(13-11-21)28-20(5)6/h10-13,19-20,23H,7-9,14-18H2,1-6H3,(H,25,27)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.62 g/mol  logS: -4.85809  SlogP: 3.8147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126122  Sterimol/B1: 2.15499  Sterimol/B2: 6.45013  Sterimol/B3: 7.56798
  Sterimol/B4: 8.98946  Sterimol/L: 17.7938 
 
 Surface and Volume Properties
  Accessible surface: 798.858  Positive charged surface: 606.616  Negative charged surface: 192.241  Volume: 449.75
  Hydrophobic surface: 629.589  Hydrophilic surface: 169.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01937337
IBS-ZINC05303164