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CHEMDIV-ZINC05135783

 MMsINC code: MMs00991134
Type: Ionized
Formula: C24H41N4O2+
SMILES:   O=C(NC1CCCCC1)c1c(C)c([nH]c1C)C(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C24H40N4O2/c1-16-13-17(2)15-28(14-16)12-8-11-25-24(30)22-18(3)21(19(4)26-22)23(29)27-20-9-6-5-7-10-20/h16-17,20,26H,5-15H2,1-4H3,(H,25,30)(H,27,29)/p+1/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.618 g/mol  logS: -3.45124  SlogP: 2.37474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448665  Sterimol/B1: 2.30273  Sterimol/B2: 5.56317  Sterimol/B3: 5.56878
  Sterimol/B4: 6.08697  Sterimol/L: 22.7914 
 
 Surface and Volume Properties
  Accessible surface: 787.871  Positive charged surface: 611.064  Negative charged surface: 176.807  Volume: 446.25
  Hydrophobic surface: 634.166  Hydrophilic surface: 153.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00991133
CHEMDIV-ZINC05135783